Settings:
Output folder: ./boltz_yamls
Predict affinity: yes
Targets per invocation: 4
Pocket distance: 4

Protein: ABL1
Sequence: SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES
Apo structure: reference/2gqg.cif
Apo chain: A
Family type: kinase
Pocket source: 1N1 from 2GQG
Pocket source: STI from 1IEP
Pocket contact: ABL1 residue 20 as 1N1
Pocket contact: ABL1 residue 25 as 1N1
Pocket contact: ABL1 residue 41 as 1N1
Pocket contact: ABL1 residue 42 as 1N1
Pocket contact: ABL1 residue 43 as 1N1
Pocket contact: ABL1 residue 58 as 1N1
Pocket contact: ABL1 residue 62 as 1N1
Pocket contact: ABL1 residue 71 as 1N1
Pocket contact: ABL1 residue 85 as 1N1
Pocket contact: ABL1 residue 87 as 1N1
Pocket contact: ABL1 residue 88 as 1N1
Pocket contact: ABL1 residue 89 as 1N1
Pocket contact: ABL1 residue 90 as 1N1
Pocket contact: ABL1 residue 91 as 1N1
Pocket contact: ABL1 residue 92 as 1N1
Pocket contact: ABL1 residue 93 as 1N1
Pocket contact: ABL1 residue 142 as 1N1
Pocket contact: ABL1 residue 152 as 1N1

Protein: ABLAP
Sequence: SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES
Family type: kinase
Ligands: none

Ligand: IMATI
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
Role: inhibitor
Class: control

Ligand: DASAT
SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
Role: inhibitor
Class: control