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: 1.64 A (median 1.55 A) — largest shift: 5.36 A at ABL1_IMATI / DFG
Mean centroid shift: 1.14 A
Flagged phi/psi outlier residues: 57
Kinase state changes detected: 28 DFG, 7 alphaC

SSE motif shifts (apo vs holo)

Identity						Shift			Backbone	Kinase state
Family	Target	Ligand	Motif	Kind	Source	N res	RMSD (A)	Centroid delta (A)	Flagged phi/psi	DFG apo	DFG holo	DFG delta	alphaC apo	alphaC holo	alphaC delta
ABL1	ABL1_DASAT	DASAT	DFG	loop	kinase	3	2.91	1.22	3	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	DFG	loop	kinase	3	3.23	1.70	3	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_loop	loop	kinase	3	1.63	1.63	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_loop	loop	kinase	3	0.91	0.90	0	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	hinge	loop	kinase	3	0.41	0.37	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	hinge	loop	kinase	3	0.49	0.45	0	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	pocket_scaffold	loop	kinase	73	1.67	0.00	12	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	pocket_scaffold	loop	kinase	73	1.59	0.00	10	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	alphaC_Glu	point	kinase	1	2.07	2.07	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	alphaC_Glu	point	kinase	1	1.87	1.87	0	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_Lys	point	kinase	1	1.33	1.33	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	catalytic_Lys	point	kinase	1	0.67	0.67	0	in	other	True	in	in	False
ABL1	ABL1_DASAT	DASAT	gatekeeper	point	kinase	1	0.36	0.36	0	in	out	True	in	in	False
ABL1	ABL1_DASAT	DASAT	gatekeeper	point	kinase	1	0.55	0.55	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	DFG	loop	kinase	3	3.22	2.08	3	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	DFG	loop	kinase	3	5.36	4.23	2	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_loop	loop	kinase	3	2.45	2.43	0	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	catalytic_loop	loop	kinase	3	0.40	0.30	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	hinge	loop	kinase	3	0.47	0.29	0	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	hinge	loop	kinase	3	0.59	0.55	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	pocket_scaffold	loop	kinase	73	2.13	0.00	12	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	pocket_scaffold	loop	kinase	73	2.73	0.00	12	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	alphaC_Glu	point	kinase	1	3.44	3.44	0	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	alphaC_Glu	point	kinase	1	1.84	1.84	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	catalytic_Lys	point	kinase	1	1.32	1.32	0	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	catalytic_Lys	point	kinase	1	1.51	1.51	0	in	other	True	in	in	False
ABL1	ABL1_IMATI	IMATI	gatekeeper	point	kinase	1	0.46	0.46	0	in	other	True	in	out	True
ABL1	ABL1_IMATI	IMATI	gatekeeper	point	kinase	1	0.39	0.39	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