BoltzMaker SSE Comparison | Marc C. Deller

Family coverage

Family	Status	Detail
ABL1	OK	28 motif row(s) across 4 target(s), annotator=kinase
ABLAP	No apo structure configured	No 'Apo structure:' configured for this family

Overall shift statistics

2 target(s), 28 motif(s) compared
Mean Ca RMSD: 1.32 A (median 0.89 A) — largest shift: 5.58 A at ABL1_IMATI / DFG
Mean centroid shift: 0.95 A
Flagged phi/psi outlier residues: 39
Kinase state changes detected: 21 DFG, 0 alphaC

SSE motif shifts (apo vs holo)

Identity						Shift			Boundary		Backbone	Kinase state
Family	Target	Ligand	Motif	Kind	Source	N res	RMSD (A)	Centroid delta (A)	Start delta	End delta	Flagged phi/psi	DFG apo	DFG holo	DFG delta	alphaC apo	alphaC holo	alphaC delta
ABL1	ABL1_DASAT	DASAT	DFG	loop	kinase	3	4.47	3.40	N/A	N/A	2	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	DFG	loop	kinase	3	0.76	0.67	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_loop	loop	kinase	3	0.73	0.70	N/A	N/A	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_loop	loop	kinase	3	0.43	0.41	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	hinge	loop	kinase	3	0.25	0.12	N/A	N/A	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	hinge	loop	kinase	3	0.19	0.11	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	pocket_scaffold	loop	kinase	73	1.70	0.00	-146.00	-133.00	8	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	pocket_scaffold	loop	kinase	73	1.25	0.00	-146.00	-133.00	8	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	alphaC_Glu	point	kinase	1	0.97	0.97	N/A	N/A	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	alphaC_Glu	point	kinase	1	0.90	0.90	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_Lys	point	kinase	1	1.08	1.08	N/A	N/A	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_Lys	point	kinase	1	0.88	0.88	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_DASAT	DASAT	gatekeeper	point	kinase	1	0.09	0.09	N/A	N/A	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	gatekeeper	point	kinase	1	0.15	0.15	N/A	N/A	0	in	in	False	in	in	False
ABL1	ABL1_IMATI	IMATI	DFG	loop	kinase	3	5.58	4.67	N/A	N/A	2	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	DFG	loop	kinase	3	5.23	4.26	N/A	N/A	2	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_loop	loop	kinase	3	0.53	0.49	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_loop	loop	kinase	3	0.65	0.62	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	hinge	loop	kinase	3	0.54	0.43	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	hinge	loop	kinase	3	0.54	0.46	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	pocket_scaffold	loop	kinase	73	2.03	0.00	-146.00	-133.00	8	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	pocket_scaffold	loop	kinase	73	1.75	0.00	-146.00	-133.00	9	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	alphaC_Glu	point	kinase	1	1.51	1.51	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	alphaC_Glu	point	kinase	1	1.52	1.52	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_Lys	point	kinase	1	1.41	1.41	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_Lys	point	kinase	1	1.01	1.01	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	gatekeeper	point	kinase	1	0.35	0.35	N/A	N/A	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	gatekeeper	point	kinase	1	0.37	0.37	N/A	N/A	0	in	other	True	in	in	False

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BoltzMaker Report

Family coverage

Overall shift statistics

SSE motif shifts (apo vs holo)

Per-motif Ca RMSD

Motif x target RMSD