KinCore

Ligand: DW1

Total number of chains: 3

Active chains: 1

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	3FY0A

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name
CMGC	GSK3B	GSK3B_HUMAN	3M1SA	P49841	35	385	420.0	DW1:421	Type1	Inactive	DFGin	7.021	13.7099	BLAminus	-149.21, -179.05	55.83, 87.87	-101.26, 23.04	292.92, 65.81	-62.39, -0.11	in-in	in	8.7264	Saltbr-in	2.9756	HRD-in	-71.98, -44.05	63.65, 18.92	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0324	ActLoopCT-out	nonTYR	APEdihe_aaiio	APEdist_iiii	APE10-dihe-na	-100.39, 171.9	APE9-dihe-na	82.48, 144.37	APE8-dihe-in	-94.3, 96.58	APE8-rot-in	285.71	APE67-dihe-out	116.42, -45.78	9.38, 103.41	APE12-dist-in	13.6493	APE11-dist-in	11.7091	APE10-dist-in	6.707	APE9-dist-in	3.4451	None	None	None	XRAY	3.134	0.171	0.228	A	420.0	348.0	3	27	27	0	[[56, 340]]	1.0	3m1s	CMGC_GSK3B_HUMAN	CMGC	3.2e-70	242.8	1.0	301.0	301.0	199	200	201	203	205	85	97	101	178	180	179	181.0	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
CMGC	GSK3B	GSK3B_HUMAN	3M1SB	P49841	35	384	420.0	DW1:421	Type1	Active	DFGin	7.1866	13.372	BLAminus	-147.84, 174.37	70.86, 99.58	-120.24, 19.87	286.56, 80.37	-63.52, -14.18	in-in	in	8.5847	Saltbr-in	2.4408	HRD-in	-69.47, -49.47	71.23, 28.36	in-in-in	SNCiii	in-in	ActLoopNT-in	3.0905	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-106.87, 165.89	APE9-dihe-na	90.21, 134.65	APE8-dihe-in	-74.2, 145.74	APE8-rot-in	300.21	APE67-dihe-in	-72.41, -23.39	-22.57, -69.43	APE12-dist-in	12.9441	APE11-dist-in	10.7117	APE10-dist-in	5.8988	APE9-dist-in	3.769	None	None	None	XRAY	3.134	0.171	0.228	B	420.0	349.0	1	27	27	0	[[56, 340]]	1.0	3m1s	CMGC_GSK3B_HUMAN	CMGC	3.2e-70	242.8	1.0	301.0	301.0	199	200	201	203	205	85	97	101	178	180	179	181.0	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
STE	PAK1	PAK1_HUMAN	3FY0A	Q13153	249	541	545.0	DW1:200	Type1	None	DFGin	6.7691	16.3384	BLAminus	-135.97, -166.51	41.88, 84.47	-96.23, 20.99	281.74, 74.71	-64.76, -10.22	out-none	out	10.0306	Saltbr-none	999.0	HRD-in	-61.39, -53.4	79.78, -3.3	none-in-in	SNCnii	in-in	ActLoopNT-in	2.7338	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-104.81, -20.85	APE9-dihe-na	-70.49, 167.89	APE8-dihe-in	-74.28, 126.19	APE8-rot-in	313.66	APE67-dihe-in	-69.92, -22.24	-41.68, -48.35	APE12-dist-in	8.923	APE11-dist-in	11.1217	APE10-dist-in	5.0403	APE9-dist-in	3.2678	K299R	TPO423	TPO423	XRAY	2.35	0.205	0.26	A	297.0	293.0	0	28	28	0	[[270, 521]]	1.0	3fy0	STE_PAK1_HUMAN	STE	7.3e-95	323.1	1.0	257.0	257.0	406	407	408	410	412	299	315	319	386	388	387	389.0	446	434	429	428	427	426	425	424	423	345	Serine/threonine-protein kinase PAK 1

Ligand: DW1

Total number of chains: 3

Active chains: 1

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	3FY0A

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Species	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name
CMGC	GSK3B	GSK3B_HUMAN	3M1SA	P49841	35	385	420.0	DW1:421	Type1	Inactive	DFGin	7.021	13.7099	BLAminus	-149.21, -179.05	55.83, 87.87	-101.26, 23.04	292.92, 65.81	-62.39, -0.11	in-in	in	8.7264	Saltbr-in	2.9756	HRD-in	-71.98, -44.05	63.65, 18.92	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0324	ActLoopCT-out	nonTYR	APEdihe_aaiio	APEdist_iiii	APE10-dihe-na	-100.39, 171.9	APE9-dihe-na	82.48, 144.37	APE8-dihe-in	-94.3, 96.58	APE8-rot-in	285.71	APE67-dihe-out	116.42, -45.78	9.38, 103.41	APE12-dist-in	13.6493	APE11-dist-in	11.7091	APE10-dist-in	6.707	APE9-dist-in	3.4451	None	None	None	XRAY	3.134	0.171	0.228	A	420.0	348.0	3	27	27	0	[[56, 340]]	1.0	3m1s	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	3.2e-70	242.8	1.0	301.0	301.0	199	200	201	203	205	85	97	101	178	180	179	181.0	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
CMGC	GSK3B	GSK3B_HUMAN	3M1SB	P49841	35	384	420.0	DW1:421	Type1	Active	DFGin	7.1866	13.372	BLAminus	-147.84, 174.37	70.86, 99.58	-120.24, 19.87	286.56, 80.37	-63.52, -14.18	in-in	in	8.5847	Saltbr-in	2.4408	HRD-in	-69.47, -49.47	71.23, 28.36	in-in-in	SNCiii	in-in	ActLoopNT-in	3.0905	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-106.87, 165.89	APE9-dihe-na	90.21, 134.65	APE8-dihe-in	-74.2, 145.74	APE8-rot-in	300.21	APE67-dihe-in	-72.41, -23.39	-22.57, -69.43	APE12-dist-in	12.9441	APE11-dist-in	10.7117	APE10-dist-in	5.8988	APE9-dist-in	3.769	None	None	None	XRAY	3.134	0.171	0.228	B	420.0	349.0	1	27	27	0	[[56, 340]]	1.0	3m1s	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	3.2e-70	242.8	1.0	301.0	301.0	199	200	201	203	205	85	97	101	178	180	179	181.0	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
STE	PAK1	PAK1_HUMAN	3FY0A	Q13153	249	541	545.0	DW1:200	Type1	None	DFGin	6.7691	16.3384	BLAminus	-135.97, -166.51	41.88, 84.47	-96.23, 20.99	281.74, 74.71	-64.76, -10.22	out-none	out	10.0306	Saltbr-none	999.0	HRD-in	-61.39, -53.4	79.78, -3.3	none-in-in	SNCnii	in-in	ActLoopNT-in	2.7338	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-104.81, -20.85	APE9-dihe-na	-70.49, 167.89	APE8-dihe-in	-74.28, 126.19	APE8-rot-in	313.66	APE67-dihe-in	-69.92, -22.24	-41.68, -48.35	APE12-dist-in	8.923	APE11-dist-in	11.1217	APE10-dist-in	5.0403	APE9-dist-in	3.2678	K299R	TPO423	TPO423	XRAY	2.35	0.205	0.26	A	297.0	293.0	0	28	28	0	[[270, 521]]	1.0	3fy0	Homo sapiens	STE_PAK1_HUMAN	STE	7.3e-95	323.1	1.0	257.0	257.0	406	407	408	410	412	299	315	319	386	388	387	389.0	446	434	429	428	427	426	425	424	423	345	Serine/threonine-protein kinase PAK 1

Ligand: DW1

Total number of chains: 0

Active chains: 0

Total number of genes: 0

Spatial label	Dihedral label	Number of Chains	Percent	Representative

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Species	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name