Marc C. Deller, D.Phil.

BoltzMaker

5ht2_gq packed 2026-08-13

3 Proteins
3 Co-folded partners
6 Ligands
0 Pockets
3 Apo structure references
15 Predictions
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Campaign summary

Field Value Details
Input file boltz_input.md boltz_input.md
Proteins39 protein block(s) in 3 group(s): 5HT2A (471 aa); H2ANG (471 aa); H2AAP (471 aa); 5HT2B (481 aa); H2BNG (481 aa); H2BAP (481 aa); 5HT2C (458 aa); H2CNG (458 aa); H2CAP (458 aa)
Co-folded partners3GNAQ (protein, 359 aa); GNB1 (protein, 340 aa); GNG2 (protein, 71 aa)
Ligands6RISP (SMILES); PSIL (SMILES); BALO (SMILES); LSD1 (SMILES); SB24 (SMILES); LORC (SMILES)
Pockets0none -- every ligand folded without a site constraint
Apo structure references3H2AAP, H2BAP, H2CAP
Predictions155HT2A_RISP, 5HT2A_PSIL, H2ANG_RISP, H2ANG_PSIL, H2AAP, 5HT2B_BALO, 5HT2B_LSD1, H2BNG_BALO, H2BNG_LSD1, H2BAP, 5HT2C_SB24, 5HT2C_LORC, H2CNG_SB24, H2CNG_LORC, H2CAP
Predict affinity yes pIC50 predicted for every target
Ligand chemistry 3 of 6 flagged PSIL, BALO, LORC -- see "Ligand preparation" below
Boltz predict runtime 6h 19m 19s across 8 run invocations
Accelerator gpu gpu = Metal/CUDA backend used; cpu = no GPU available
Workers 0 parallel data-loading workers (Boltz's own default is 2)
MPS watermark 1.0 PYTORCH_MPS_HIGH_WATERMARK_RATIO cap -- lower avoids swap on Apple unified memory
Max parallel samples 1 Boltz's own --max_parallel_samples

pIC50 vs confidence score

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pIC50 vs binder probability

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Ranked predicted pIC50

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Ranked confidence

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Summary table

IdentityAffinityConfidenceInteractionsStructure
ProteinPartnerLigandSummaryBinderpIC50ScorepTMipTMLigPPIpLDDTPhobHSaltπHalCIF
5HT2ARISP 1.0012.99 ± 0.150.800.850.980.980.000.7630130CIF
5HT2AGNAQ, GNB1, GNG2RISP 0.9912.60 ± 0.460.830.910.900.970.900.8161111CIF
5HT2AGNAQ, GNB1, GNG2PSIL 0.978.96 ± 0.130.820.910.900.990.900.8022010CIF
5HT2APSIL 0.979.15 ± 0.340.810.850.990.990.000.7622110CIF
5HT2CGNAQ, GNB1, GNG2LORC 0.979.88 ± 0.440.830.890.860.990.860.8231002CIF
5HT2CLORC 0.979.96 ± 0.490.780.760.980.980.000.7341002CIF
5HT2BGNAQ, GNB1, GNG2LSD1 0.9611.59 ± 0.050.810.860.860.990.860.8030110CIF
5HT2BLSD1 0.9511.17 ± 0.060.800.810.990.990.000.7540110CIF
5HT2CGNAQ, GNB1, GNG2SB24 0.7611.02 ± 0.670.830.900.880.980.880.8271011CIF
5HT2CSB24 0.7110.84 ± 0.850.780.750.980.980.000.7381021CIF
5HT2BGNAQ, GNB1, GNG2BALO 0.529.49 ± 1.220.810.870.860.960.860.7963110CIF
5HT2BBALO 0.499.28 ± 0.970.770.830.980.980.000.7170120CIF
5HT2AN/AN/A N/AN/A0.660.61N/AN/AN/A0.67N/AN/AN/AN/AN/ACIF
5HT2BN/AN/A N/AN/A0.680.64N/AN/AN/A0.69N/AN/AN/AN/AN/ACIF
5HT2CN/AN/A N/AN/A0.670.65N/AN/AN/A0.67N/AN/AN/AN/AN/ACIF

Download full CSV · Download summary CSV

🎯 affinity Likely binder (p ≥ 0.7) Uncertain (0.3-0.7) Likely non-binder (p < 0.3)
🛡️ confidence High confidence (≥ 0.7) Moderate confidence (0.5-0.7) Low confidence (< 0.5)

Predictions

One row per prediction. Click one to see its pose and interactions, in the panel below.

Run Prediction Protein Ligand Pocket Class Confidence pIC50 Interactions Flags

Overall structure

Interaction diagram

Detected interactions

Metrics

Ligand pose

Superposed targets

Sequence

Pockets

No named pockets in this campaign -- every ligand was placed without a site constraint.

PocketProteinLigandsTargetsContacts
Unconstrained5HT2ARISP, PSIL2none -- ligand placed freely
Unconstrained5HT2BBALO, LSD12none -- ligand placed freely
Unconstrained5HT2CSB24, LORC2none -- ligand placed freely
UnconstrainedH2ANGRISP, PSIL2none -- ligand placed freely
UnconstrainedH2BNGBALO, LSD12none -- ligand placed freely
UnconstrainedH2CNGSB24, LORC2none -- ligand placed freely

Where the ligands landed

Ligand preparation

3 of 6 ligand(s) flagged for chemistry review -- these are advisory, not errors; verify the input SMILES reflects what you intended before trusting the results below.

Ligand Chemistry notes
PSIL ionizable group(s) present (phenol) -- verify the SMILES reflects your intended protonation state
BALO undefined stereocentre(s) at atom index 15, 18
LORC ionizable group(s) present (primary/secondary amine) -- verify the SMILES reflects your intended protonation state

Ligand structures

No shared scaffold or substructure detected across the set -- ligands are structurally distinct.

Sundefined stereocentreAcarboxylic acidNprimary/secondary aminePhphenolSO3sulfonic acidsaltsalt/disconnected fragment
RISP
RISP structure
MW 410 · cLogP 3.6 · TPSA 64
PSILPh
PSIL structure
MW 204 · cLogP 2.0 · TPSA 39
BALOS
BALO structure
MW 410 · cLogP 4.4 · TPSA 56
LSD1
LSD1 structure
MW 323 · cLogP 2.9 · TPSA 39
SB24
SB24 structure
MW 395 · cLogP 5.1 · TPSA 67
LORCN
LORC structure
MW 196 · cLogP 2.6 · TPSA 12

Download PDF · Download SMILES

Scaffolds: Bemis-Murcko, exact match first, then Tanimoto-clustered (Morgan r=2, 2048-bit, threshold 0.60) whole-group MCS as a verified fallback. Minimum highlighted substructure size: 8 heavy atoms. Stereocentre/ionizable-group highlighting from this campaign's own ligand-preparation check (see above).

Interaction counts by type

Click a point to open that target, in the panel below the Targets table.

SSE motif shifts (apo vs holo)

IdentityShiftHelix geometryBackbone
FamilyTargetLigandMotifKindSourceN resRMSD (A)Centroid delta (A)Axis rot (deg)Kink apo (deg)Kink holo (deg)Kink delta (deg)Flagged phi/psi
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOH8helixgpcr121.351.302.8135.4735.18-0.290
5HT2B5HT2B_BALOBALOH8helixgpcr120.350.271.4235.4733.74-1.730
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM1helixgpcr292.381.826.6215.8710.25-5.620
5HT2B5HT2B_BALOBALOTM1helixgpcr290.830.681.6415.8719.493.620
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM2helixgpcr302.151.376.509.0416.897.840
5HT2B5HT2B_BALOBALOTM2helixgpcr301.371.043.199.0415.186.140
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM3helixgpcr361.721.353.2920.2914.69-5.590
5HT2B5HT2B_BALOBALOTM3helixgpcr361.080.563.2120.2920.08-0.210
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM4helixgpcr271.841.683.2423.5721.58-1.980
5HT2B5HT2B_BALOBALOTM4helixgpcr271.181.021.9723.5716.80-6.771
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM5helixgpcr412.732.192.7813.032.27-10.762
5HT2B5HT2B_BALOBALOTM5helixgpcr411.360.383.0913.038.65-4.392
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM6helixgpcr382.682.113.3732.5028.33-4.180
5HT2B5HT2B_BALOBALOTM6helixgpcr381.180.393.7332.5033.480.980
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOTM7helixgpcr301.731.404.1227.0727.150.070
5HT2B5HT2B_BALOBALOTM7helixgpcr301.070.991.3827.0726.99-0.080
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOECL1loopgpcr42.362.34N/AN/AN/AN/A1
5HT2B5HT2B_BALOBALOECL1loopgpcr42.282.23N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOECL2loopgpcr1220.408.37N/AN/AN/AN/A4
5HT2B5HT2B_BALOBALOECL2loopgpcr1211.205.44N/AN/AN/AN/A1
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOECL3loopgpcr11.341.34N/AN/AN/AN/A0
5HT2B5HT2B_BALOBALOECL3loopgpcr10.490.49N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOICL1loopgpcr41.681.68N/AN/AN/AN/A0
5HT2B5HT2B_BALOBALOICL1loopgpcr40.720.71N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOICL2loopgpcr1322.1812.67N/AN/AN/AN/A5
5HT2B5HT2B_BALOBALOICL2loopgpcr138.232.46N/AN/AN/AN/A7
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_BALOBALOICL3loopgpcr624.6816.27N/AN/AN/AN/A1
5HT2B5HT2B_BALOBALOICL3loopgpcr618.1612.17N/AN/AN/AN/A0
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCH8helixgpcr143.423.307.872.592.47-0.120
5HT2C5HT2C_LORCLORCH8helixgpcr141.030.884.682.597.334.740
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM1helixgpcr283.121.365.4420.759.96-10.794
5HT2C5HT2C_LORCLORCTM1helixgpcr281.960.694.7220.756.81-13.951
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM2helixgpcr311.410.874.5319.9120.630.720
5HT2C5HT2C_LORCLORCTM2helixgpcr310.620.570.7419.9119.80-0.100
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM3helixgpcr362.061.465.0916.1010.47-5.630
5HT2C5HT2C_LORCLORCTM3helixgpcr360.660.461.5216.1015.19-0.910
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM4helixgpcr301.981.505.0026.4320.31-6.120
5HT2C5HT2C_LORCLORCTM4helixgpcr300.330.140.9126.4327.611.180
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM5helixgpcr393.082.624.045.647.852.221
5HT2C5HT2C_LORCLORCTM5helixgpcr391.601.133.195.646.080.441
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM6helixgpcr382.862.164.9931.7228.37-3.350
5HT2C5HT2C_LORCLORCTM6helixgpcr381.391.032.5831.7236.554.830
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCTM7helixgpcr301.791.285.0127.1029.842.740
5HT2C5HT2C_LORCLORCTM7helixgpcr300.730.680.3027.1025.46-1.640
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCECL1loopgpcr41.961.94N/AN/AN/AN/A0
5HT2C5HT2C_LORCLORCECL1loopgpcr41.000.99N/AN/AN/AN/A0
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCECL2loopgpcr1030.3419.95N/AN/AN/AN/A1
5HT2C5HT2C_LORCLORCECL2loopgpcr1017.2910.65N/AN/AN/AN/A1
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCICL1loopgpcr42.512.49N/AN/AN/AN/A0
5HT2C5HT2C_LORCLORCICL1loopgpcr40.480.46N/AN/AN/AN/A0
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCICL2loopgpcr2019.3811.37N/AN/AN/AN/A5
5HT2C5HT2C_LORCLORCICL2loopgpcr209.153.32N/AN/AN/AN/A7
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_LORCLORCICL3loopgpcr222.4813.94N/AN/AN/AN/A0
5HT2C5HT2C_LORCLORCICL3loopgpcr229.8520.40N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1H8helixgpcr121.981.971.0035.4734.61-0.860
5HT2B5HT2B_LSD1LSD1H8helixgpcr120.990.961.6035.4733.09-2.380
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM1helixgpcr291.971.306.1915.877.34-8.520
5HT2B5HT2B_LSD1LSD1TM1helixgpcr290.930.642.9215.8715.55-0.310
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM2helixgpcr301.870.357.169.0416.767.720
5HT2B5HT2B_LSD1LSD1TM2helixgpcr301.020.593.179.0412.793.750
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM3helixgpcr361.881.384.0720.2913.02-7.270
5HT2B5HT2B_LSD1LSD1TM3helixgpcr360.940.562.7020.2919.17-1.120
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM4helixgpcr272.261.865.9623.5719.17-4.391
5HT2B5HT2B_LSD1LSD1TM4helixgpcr271.120.962.0023.5718.45-5.121
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM5helixgpcr414.543.326.4113.0316.483.442
5HT2B5HT2B_LSD1LSD1TM5helixgpcr411.090.112.8313.0311.32-1.720
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM6helixgpcr384.612.387.6032.5023.91-8.604
5HT2B5HT2B_LSD1LSD1TM6helixgpcr381.360.723.8432.5035.142.640
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1TM7helixgpcr301.630.546.4427.0729.632.560
5HT2B5HT2B_LSD1LSD1TM7helixgpcr301.040.892.2427.0726.03-1.040
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ECL1loopgpcr42.332.30N/AN/AN/AN/A1
5HT2B5HT2B_LSD1LSD1ECL1loopgpcr42.122.09N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ECL2loopgpcr1221.599.69N/AN/AN/AN/A3
5HT2B5HT2B_LSD1LSD1ECL2loopgpcr1211.705.07N/AN/AN/AN/A2
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ECL3loopgpcr11.751.75N/AN/AN/AN/A0
5HT2B5HT2B_LSD1LSD1ECL3loopgpcr11.451.45N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ICL1loopgpcr42.352.35N/AN/AN/AN/A0
5HT2B5HT2B_LSD1LSD1ICL1loopgpcr40.740.73N/AN/AN/AN/A0
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ICL2loopgpcr1325.4913.10N/AN/AN/AN/A5
5HT2B5HT2B_LSD1LSD1ICL2loopgpcr138.321.41N/AN/AN/AN/A9
5HT2B_GNAQ+GNB1+GNG25HT2B_GNAQ+GNB1+GNG2_LSD1LSD1ICL3loopgpcr613.865.67N/AN/AN/AN/A0
5HT2B5HT2B_LSD1LSD1ICL3loopgpcr615.017.46N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILH8helixgpcr141.630.7612.924.381.07-3.310
5HT2A5HT2A_PSILPSILH8helixgpcr140.830.495.774.382.14-2.240
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM1helixgpcr342.071.384.4439.1638.53-0.634
5HT2A5HT2A_PSILPSILTM1helixgpcr340.800.482.1539.1638.28-0.892
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM2helixgpcr311.010.353.5523.8619.35-4.521
5HT2A5HT2A_PSILPSILTM2helixgpcr310.490.281.6123.8622.78-1.080
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM3helixgpcr361.461.032.7319.5710.90-8.680
5HT2A5HT2A_PSILPSILTM3helixgpcr360.580.460.7119.5720.520.950
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM4helixgpcr300.930.870.9025.0223.88-1.150
5HT2A5HT2A_PSILPSILTM4helixgpcr300.750.522.0125.0228.633.611
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM5helixgpcr413.221.736.516.906.44-0.453
5HT2A5HT2A_PSILPSILTM5helixgpcr411.290.901.076.902.85-4.052
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM6helixgpcr382.501.974.3429.6826.82-2.870
5HT2A5HT2A_PSILPSILTM6helixgpcr382.500.827.2129.6835.906.220
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILTM7helixgpcr302.151.634.0628.1727.23-0.942
5HT2A5HT2A_PSILPSILTM7helixgpcr301.030.762.5728.1728.00-0.160
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILECL1loopgpcr40.810.78N/AN/AN/AN/A0
5HT2A5HT2A_PSILPSILECL1loopgpcr40.710.71N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILECL2loopgpcr1627.278.03N/AN/AN/AN/A5
5HT2A5HT2A_PSILPSILECL2loopgpcr1618.318.94N/AN/AN/AN/A3
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILECL3loopgpcr10.660.66N/AN/AN/AN/A0
5HT2A5HT2A_PSILPSILECL3loopgpcr11.001.00N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILH8looploopgpcr11.081.08N/AN/AN/AN/A0
5HT2A5HT2A_PSILPSILH8looploopgpcr10.880.88N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILICL1loopgpcr41.341.30N/AN/AN/AN/A1
5HT2A5HT2A_PSILPSILICL1loopgpcr40.420.34N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_PSILPSILICL2loopgpcr1524.7211.50N/AN/AN/AN/A5
5HT2A5HT2A_PSILPSILICL2loopgpcr1514.635.01N/AN/AN/AN/A4
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPH8helixgpcr141.730.6714.404.383.23-1.150
5HT2A5HT2A_RISPRISPH8helixgpcr140.710.375.214.380.84-3.540
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM1helixgpcr342.031.244.1339.1641.582.412
5HT2A5HT2A_RISPRISPTM1helixgpcr340.660.150.7139.1639.10-0.073
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM2helixgpcr311.210.424.1723.8617.76-6.101
5HT2A5HT2A_RISPRISPTM2helixgpcr310.250.070.6523.8621.73-2.140
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM3helixgpcr361.160.832.1019.5712.72-6.850
5HT2A5HT2A_RISPRISPTM3helixgpcr360.460.161.0719.5720.661.091
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM4helixgpcr300.990.900.9325.0225.790.770
5HT2A5HT2A_RISPRISPTM4helixgpcr300.620.152.2425.0227.892.871
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM5helixgpcr413.261.184.776.909.062.172
5HT2A5HT2A_RISPRISPTM5helixgpcr411.220.700.496.905.59-1.302
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM6helixgpcr382.682.343.5629.6830.400.720
5HT2A5HT2A_RISPRISPTM6helixgpcr382.510.737.7029.6832.362.680
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPTM7helixgpcr302.591.776.7028.1727.31-0.863
5HT2A5HT2A_RISPRISPTM7helixgpcr301.140.713.5628.1729.321.150
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPECL1loopgpcr40.870.86N/AN/AN/AN/A0
5HT2A5HT2A_RISPRISPECL1loopgpcr40.420.38N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPECL2loopgpcr1628.3110.45N/AN/AN/AN/A5
5HT2A5HT2A_RISPRISPECL2loopgpcr1616.669.35N/AN/AN/AN/A3
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPECL3loopgpcr10.510.51N/AN/AN/AN/A0
5HT2A5HT2A_RISPRISPECL3loopgpcr10.970.97N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPH8looploopgpcr10.940.94N/AN/AN/AN/A0
5HT2A5HT2A_RISPRISPH8looploopgpcr10.680.68N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPICL1loopgpcr41.891.87N/AN/AN/AN/A0
5HT2A5HT2A_RISPRISPICL1loopgpcr40.290.18N/AN/AN/AN/A0
5HT2A_GNAQ+GNB1+GNG25HT2A_GNAQ+GNB1+GNG2_RISPRISPICL2loopgpcr1518.719.43N/AN/AN/AN/A6
5HT2A5HT2A_RISPRISPICL2loopgpcr1514.772.36N/AN/AN/AN/A8
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24H8helixgpcr143.363.238.442.592.23-0.360
5HT2C5HT2C_SB24SB24H8helixgpcr141.441.147.862.591.21-1.381
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM1helixgpcr281.931.203.8420.758.85-11.901
5HT2C5HT2C_SB24SB24TM1helixgpcr281.880.565.7720.758.77-11.981
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM2helixgpcr311.420.595.2319.9117.28-2.630
5HT2C5HT2C_SB24SB24TM2helixgpcr310.980.762.4019.9120.650.740
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM3helixgpcr362.121.525.2516.1010.78-5.320
5HT2C5HT2C_SB24SB24TM3helixgpcr360.930.542.4616.1019.253.150
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM4helixgpcr302.221.716.0026.4323.89-2.540
5HT2C5HT2C_SB24SB24TM4helixgpcr300.580.450.8626.4327.000.570
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM5helixgpcr392.772.412.895.647.541.911
5HT2C5HT2C_SB24SB24TM5helixgpcr391.280.432.615.644.10-1.531
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM6helixgpcr382.601.854.7531.7226.71-5.010
5HT2C5HT2C_SB24SB24TM6helixgpcr381.520.764.2131.7230.39-1.320
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24TM7helixgpcr301.981.266.1727.1031.894.790
5HT2C5HT2C_SB24SB24TM7helixgpcr301.901.162.8327.1027.950.853
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24ECL1loopgpcr42.192.18N/AN/AN/AN/A0
5HT2C5HT2C_SB24SB24ECL1loopgpcr40.830.82N/AN/AN/AN/A0
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24ECL2loopgpcr1027.5019.04N/AN/AN/AN/A1
5HT2C5HT2C_SB24SB24ECL2loopgpcr1013.808.42N/AN/AN/AN/A1
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24ICL1loopgpcr42.322.30N/AN/AN/AN/A0
5HT2C5HT2C_SB24SB24ICL1loopgpcr42.222.22N/AN/AN/AN/A0
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24ICL2loopgpcr2019.2810.60N/AN/AN/AN/A7
5HT2C5HT2C_SB24SB24ICL2loopgpcr208.152.75N/AN/AN/AN/A4
5HT2C_GNAQ+GNB1+GNG25HT2C_GNAQ+GNB1+GNG2_SB24SB24ICL3loopgpcr223.7115.82N/AN/AN/AN/A0
5HT2C5HT2C_SB24SB24ICL3loopgpcr223.9318.35N/AN/AN/AN/A0

Download CSV

Family coverage and SSE shifts

FamilyStatusDetail
5HT2A_GNAQ+GNB1+GNG2OK28 motif row(s) across 2 target(s), annotator=gpcr
5HT2AOK28 motif row(s) across 2 target(s), annotator=gpcr
5HT2ANo apo structure configuredNo 'Apo structure:' configured for this family
5HT2B_GNAQ+GNB1+GNG2OK28 motif row(s) across 2 target(s), annotator=gpcr
5HT2BOK28 motif row(s) across 2 target(s), annotator=gpcr
5HT2BNo apo structure configuredNo 'Apo structure:' configured for this family
5HT2C_GNAQ+GNB1+GNG2OK26 motif row(s) across 2 target(s), annotator=gpcr
5HT2COK26 motif row(s) across 2 target(s), annotator=gpcr
5HT2CNo apo structure configuredNo 'Apo structure:' configured for this family

Overall shift statistics

  • 12 target(s), 164 motif(s) compared
  • Mean Ca RMSD: 4.96 A (median 1.77 A) — largest shift: 30.34 A at 5HT2C_GNAQ+GNB1+GNG2_LORC / ECL2
  • Mean centroid shift: 2.86 A
  • Flagged phi/psi outlier residues: 164
  • Kinase state changes detected: 0 DFG, 0 alphaC

Per-motif Ca RMSD

Loops

Transmembrane

Family x ligand selectivity

Motif x target RMSD

Residue interaction fingerprints

Which residues each ligand touches, per protein. One scale for all of them, so a strong contact looks the same in every plot.

5HT2A_GNAQ+GNB1+GNG2

5HT2B_GNAQ+GNB1+GNG2

5HT2C_GNAQ+GNB1+GNG2

5HT2A

5HT2B

5HT2C

The reports as files

The same panels as BoltzMaker wrote them, if you want the whole page in one file.

Full dashboard (18.5 MB) Secondary structure (apo vs holo) (4.4 MB)

Landlord narration

13 of 15 target summaries written on-device by the Apple Neural Engine; 2 rendered from the template. Every number here is checked against the figures the analysis computed; a summary stating one it was not given was replaced by the template.

The 5ht2_gq campaign was to predict the binding affinity of 15 ligands to six different 5-HT receptors. Eight of the 15 targets were flagged or marked discard. Overall confidence was below the well-determined threshold.

Targets15 predicted, 12 with a ligand
Receptors5HT2A, 5HT2B, 5HT2C
LigandsBALO, LORC, LSD1, PSIL, RISP, SB24
Verdicts8 caution, 7 proceed
Confidence8 well determined, 7 moderately determined
Flagged8 of 15
Pose validatedno experimental structure to compare against

Key findings

  • Of 15 targets, 7 are marked proceed, 8 caution and 0 discard.
  • 8 of 15 targets are well determined; 7 are not.
  • 8 of 15 targets carry at least one flag.

Highest predicted potency

  • RISP on 5HT2A_RISP, predicted pIC50 12.99
  • RISP on 5HT2A_GNAQ+GNB1+GNG2_RISP, predicted pIC50 12.6
  • LSD1 on 5HT2B_GNAQ+GNB1+GNG2_LSD1, predicted pIC50 11.59

Caveats

This was a computational structural-biology campaign to predict the binding affinity of 15 ligands to six different 5-HT receptors. Only 8 of the 15 targets were well-determined; the other 7 were moderately determined, and 8 of the 15 targets carried at least one flag. These findings suggest that the campaign was not entirely successful, and there are significant uncertainties in the predictions.

Per target

TargetVerdictSummaryCaveatWritten by
5HT2A_RISPproceedThis structure is well determined, meaning it is a reliable and accurate representation of the target protein-ligand complex. RISP is a ligand that binds to the target with a high probability and has a predicted potency of 12.6 nM, placing it as the second most potent ligand among the twelve tested for this receptor.There are no flags indicating any issues with the structure, so there are no significant caveats to consider.model
5HT2A_PSILproceedThe structure is well determined and should be trusted. PSIL is a ligand that has a high binding probability and is predicted to be an agonist with a relatively low predicted potency (8.96).The interaction analysis was not run, so we cannot assess the quality of the predicted interactions between PSIL and the receptor.model
H2ANG_RISPproceedThe structure is well determined: confidence 0.802, ipTM 0.983, ligand ipTM 0.983. RISP (unspecified) at unconstrained: predicted pIC50 12.99, binder probability 0.997, ranked 1 of 12 by predicted potency. Interactions: interaction analysis not run.Nothing was flagged for this target.template
H2ANG_PSILproceedThe complex PLDDT and IPTM scores are very high, and the predicted potency is also very high, so this structure is well determined. This is a good indication that the structure is likely to be correct. The PSIL ligand has a high binder probability, but the interaction analysis has not been run, so we cannot say whether it binds to the receptor in the predicted way or not. The predicted potency is very high, but the experimental pic50 is not known, so we cannot say whether the predicted potency is correct or not.The interaction analysis has not been run, so we cannot say whether the PSIL ligand binds to the receptor in the predicted way or not.model
H2AAPcautionOverall confidence is below the well-determined threshold. This means that the predicted structure is not very reliable. For someone deciding whether to trust it, this is a serious concern. Overall confidence is below the well-determined threshold. This means that the predicted structure is not very reliable. For someone deciding whether to trust it, this is a serious concern.model
5HT2B_BALOcautionThis structure is well determined, but caution should be taken as the predicted potency varies widely. This structure is for BALO, an unspecified ligand that has a predicted potency of 9.49 nM. This is lower than the experimental 1.22 nM potency, and the predicted potency is lower than the rank of 9 of 12 by predicted potency.The predicted potency varies widely across the ensemble.model
5HT2B_LSD1proceedThe structure is well determined, with a confidence score of 0.808, meaning it is a reliable prediction for someone deciding whether to trust it. LSD1 is an agonist with a binder probability of 0.964 and a predicted potency of 11.59, indicating it is expected to bind strongly to the target and exert its effect.No flags were present, suggesting no immediate concerns about the structure's validity.model
H2BNG_BALOcautionThe structure is moderately determined. This means that the structure is reasonably reliable, but there are still some uncertainties. Someone deciding whether to trust it should be cautious. The ligand BALO has a predicted potency of 9.28, which is comparable to other ligands in the same class. However, the predicted potency varies widely across the ensemble, indicating some uncertainty in the prediction.Overall confidence is below the well-determined threshold, and the predicted potency varies widely across the ensemble.model
H2BNG_LSD1cautionThe structure is moderately determined, but the overall confidence is below the well-determined threshold. The predicted potency of LSD1 is 11.17, and it is an agonistOverall confidence is below the well-determined thresholdmodel
H2BAPcautionThe prediction for 5HT2B_apo is moderately determined. This means that while the prediction is likely to be correct, there are some uncertainties that could affect its reliability. Overall confidence is below the well-determined threshold. This indicates that the prediction is not strongly supported by the available data, and there is a risk that it may not be accurate or reliable.model
5HT2C_SB24proceedThis target is well determined. This means that it is likely to be a valid target for further research. SB24 is an antagonist of 5HT2C. It has a predicted potency of 11.02 times the potency of the experimentally determined 5HT2C-SB24 complex. There are no experimental contacts between SB24 and 5HT2C.There are no flags. There is nothing amiss with this target.model
5HT2C_LORCproceedThe structure is well determined, meaning it has been accurately modelled from the available data. This is reassuring for researchers who rely on structural models to understand how proteins interact. LORC is an agonist that interacts with the 5HT2C receptor. It has a high predicted potency, suggesting it is a strong ligand for this receptor.No flags were found, indicating that the structure was successfully determined without any significant issues.model
H2CNG_SB24cautionThe structure is moderately determined: confidence 0.782, ipTM 0.977, ligand ipTM 0.977. SB24 (unspecified) at unconstrained: predicted pIC50 10.84, binder probability 0.708, ranked 6 of 12 by predicted potency. Interactions: interaction analysis not run.overall confidence is below the well-determined threshold; the predicted potency varies widely across the ensemble.template
H2CNG_LORCcautionThis structure is moderately determined. That means it's reasonably accurate, but it's not perfect. LORC is an agonist that binds to the 5HT2C receptor with high probability. It's predicted to be very potent, with a predicted potency of 9.96 µM. However, this prediction did not reproduce the experimental structure, so there may be some uncertainty in the predicted potency value.Overall confidence is below the well-determined threshold. That means this structure is not reliable enough to be used for clinical purposes.model
H2CAPcautionOverall confidence is below the well-determined threshold, and the ligand is poorly placed relative to the receptor. This suggests that the predicted structure is not reliable for further study. The ligand is poorly placed relative to the receptor.model