KinCore

Ligand: MRI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	5AUYA

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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
CAMK	DAPK1	DAPK1_HUMAN	5AUYA	P53355	2	277	1430.0	MRI:300	Type1.5_Back	Inactive	DFGin	6.567	14.617	BLAminus	-127.6, -178.86	62.75, 89.23	-104.81, 29.09	284.16, 77.06	-67.46, -24.81	in-out	in	9.913	Saltbr-out	4.348	HRD-in	-75.07, -49.86	69.7, 7.73	out-in-out	SNCoio	in-out	ActLoopNT-in	2.83	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-163.44, 111.14	APE9-dihe-na	-98.61, -137.93	APE8-dihe-in	-87.6, 120.48	APE8-rot-in	298.56	APE67-dihe-in	-64.24, -22.04	-42.07, -42.35	APE12-dist-in	10.007	APE11-dist-out	6.444	APE10-dist-out	9.135	APE9-dist-in	4.633	None	None	None	XRAY	2.0	0.209	0.249	A	293	275	1	0	0	0	[[13, 275]]	1.0	5auy	CAMK_DAPK1_HUMAN	CAMK	6.1e-95	323.3	1	256	256	160	161	162	164	166	42	64	68	136	138	137	139	199	187	182	181	180	179	178	177	176	94	Death-associated protein kinase 1

Ligand: MRI

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	5AUYA

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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
CAMK	DAPK1	DAPK1_HUMAN	5AUYA	P53355	2	277	1430.0	MRI:300	Type1.5_Back	Inactive	DFGin	6.567	14.617	BLAminus	-127.6, -178.86	62.75, 89.23	-104.81, 29.09	284.16, 77.06	-67.46, -24.81	in-out	in	9.913	Saltbr-out	4.348	HRD-in	-75.07, -49.86	69.7, 7.73	out-in-out	SNCoio	in-out	ActLoopNT-in	2.83	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-163.44, 111.14	APE9-dihe-na	-98.61, -137.93	APE8-dihe-in	-87.6, 120.48	APE8-rot-in	298.56	APE67-dihe-in	-64.24, -22.04	-42.07, -42.35	APE12-dist-in	10.007	APE11-dist-out	6.444	APE10-dist-out	9.135	APE9-dist-in	4.633	None	None	None	XRAY	2.0	0.209	0.249	A	293	275	1	0	0	0	[[13, 275]]	1.0	5auy	Homo sapiens	CAMK_DAPK1_HUMAN	CAMK	6.1e-95	323.3	1	256	256	160	161	162	164	166	42	64	68	136	138	137	139	199	187	182	181	180	179	178	177	176	94	Death-associated protein kinase 1
CMGC	GSK3B	GSK3B_MOUSE	6AE3A	Q9WV60	36	387	420.0	MRI:501	Type1	Inactive	DFGin	6.894	14.102	BLAminus	-136.0, 177.47	66.33, 76.64	-88.44, 20.33	285.85, 84.43	-66.44, -23.98	in-in	in	8.877	Saltbr-in	2.954	HRD-in	-71.52, -49.56	71.35, 12.25	in-in-out	SNCiio	in-out	ActLoopNT-in	3.032	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-136.99, -47.87	APE9-dihe-na	-84.23, -172.24	APE8-dihe-in	-75.59, 135.74	APE8-rot-out	167.98	APE67-dihe-in	-65.02, -21.79	-52.52, -47.78	APE12-dist-in	13.692	APE11-dist-in	12.024	APE10-dist-in	7.314	APE9-dist-in	3.334	None	PTR216	PTR216	XRAY	2.14	0.192	0.226	A	420	348	4	0	0	0	[[56, 340]]	1.0	6ae3	Mus musculus	CMGC_GSK3B_MOUSE	CMGC	3.2e-70	242.8	1	301	301	199	200	201	203	205	85	97	101	178	180	179	181	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
CMGC	GSK3B	GSK3B_MOUSE	6AE3B	Q9WV60	36	384	420.0	MRI:501	Type1	Inactive	DFGin	6.739	14.09	BLAminus	-133.31, 179.77	64.96, 75.18	-85.96, 22.4	281.26, 80.21	-65.67, -27.09	in-in	in	8.98	Saltbr-in	3.019	HRD-in	-70.11, -50.99	71.74, 15.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.922	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-132.24, -38.47	APE9-dihe-na	-87.03, 178.23	APE8-dihe-in	-68.15, 134.76	APE8-rot-out	177.54	APE67-dihe-in	-64.59, -23.54	-47.57, -47.97	APE12-dist-in	13.626	APE11-dist-in	11.908	APE10-dist-in	6.694	APE9-dist-in	3.414	None	PTR216	PTR216	XRAY	2.14	0.192	0.226	B	420	344	5	0	0	0	[[56, 340]]	1.0	6ae3	Mus musculus	CMGC_GSK3B_MOUSE	CMGC	3.2e-70	242.8	1	301	301	199	200	201	203	205	85	97	101	178	180	179	181	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta

Ligand: MRI

Total number of chains: 2

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	6AE3A

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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_MOUSE	6AE3A	Q9WV60	36	387	420.0	MRI:501	Type1	Inactive	DFGin	6.894	14.102	BLAminus	-136.0, 177.47	66.33, 76.64	-88.44, 20.33	285.85, 84.43	-66.44, -23.98	in-in	in	8.877	Saltbr-in	2.954	HRD-in	-71.52, -49.56	71.35, 12.25	in-in-out	SNCiio	in-out	ActLoopNT-in	3.032	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-136.99, -47.87	APE9-dihe-na	-84.23, -172.24	APE8-dihe-in	-75.59, 135.74	APE8-rot-out	167.98	APE67-dihe-in	-65.02, -21.79	-52.52, -47.78	APE12-dist-in	13.692	APE11-dist-in	12.024	APE10-dist-in	7.314	APE9-dist-in	3.334	None	PTR216	PTR216	XRAY	2.14	0.192	0.226	A	420	348	4	0	0	0	[[56, 340]]	1.0	6ae3	Mus musculus	CMGC_GSK3B_MOUSE	CMGC	3.2e-70	242.8	1	301	301	199	200	201	203	205	85	97	101	178	180	179	181	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta
CMGC	GSK3B	GSK3B_MOUSE	6AE3B	Q9WV60	36	384	420.0	MRI:501	Type1	Inactive	DFGin	6.739	14.09	BLAminus	-133.31, 179.77	64.96, 75.18	-85.96, 22.4	281.26, 80.21	-65.67, -27.09	in-in	in	8.98	Saltbr-in	3.019	HRD-in	-70.11, -50.99	71.74, 15.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.922	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-132.24, -38.47	APE9-dihe-na	-87.03, 178.23	APE8-dihe-in	-68.15, 134.76	APE8-rot-out	177.54	APE67-dihe-in	-64.59, -23.54	-47.57, -47.97	APE12-dist-in	13.626	APE11-dist-in	11.908	APE10-dist-in	6.694	APE9-dist-in	3.414	None	PTR216	PTR216	XRAY	2.14	0.192	0.226	B	420	344	5	0	0	0	[[56, 340]]	1.0	6ae3	Mus musculus	CMGC_GSK3B_MOUSE	CMGC	3.2e-70	242.8	1	301	301	199	200	201	203	205	85	97	101	178	180	179	181	239	226	221	220	219	218	217	216	215	133	Glycogen synthase kinase-3 beta