KinCore

Ligand: 55E

Total number of chains: 3

Active chains: 2

Total number of genes: 2

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

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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	PIM1	PIM1_HUMAN	3DCVA	P11309	32	305	313.0	55E:500	Type1	Inactive	DFGin	6.411	14.678	BLAminus	-130.48, 168.13	69.03, 78.23	-92.76, 18.93	285.58, 71.29	-63.83, -15.25	in-in	in	8.312	Saltbr-in	2.559	HRD-na-A	-64.55, -50.54	72.29, 1.73	in-in-out	SNCiio	in-out	ActLoopNT-in	2.876	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-106.61, -25.99	APE9-dihe-na	-54.65, -172.57	APE8-dihe-in	-80.08, 136.57	APE8-rot-out	118.16	APE67-dihe-in	-59.26, -8.45	-62.5, -57.95	APE12-dist-in	9.538	APE11-dist-in	8.972	APE10-dist-in	4.676	APE9-dist-in	3.89	None	SEP261	SEP261	XRAY	2.7	0.182	0.234	A	328	274	0	0	0	0	[[38, 290]]	1.0	3dcv	CAMK_PIM1_HUMAN	CAMK	4.7e-65	225.4	1	256	256	185	186	187	189	191	67	89	93	164	166	165	167	224	211	206	205	204	203	202	201	200	121	Serine/threonine-protein kinase pim-1
CMGC	GSK3B	GSK3B_HUMAN	3Q3BA	P49841	35	386	420.0	55E:421	Type1	Active	DFGin	6.859	13.89	BLAminus	-146.51, -174.92	60.73, 82.19	-97.34, 22.93	287.93, 77.72	-66.67, -8.01	in-in	in	8.46	Saltbr-in	2.718	HRD-in	-65.09, -51.43	75.32, 0.61	in-in-in	SNCiii	in-in	ActLoopNT-in	3.024	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-93.28, 172.26	APE9-dihe-na	79.45, 140.83	APE8-dihe-in	-87.39, 149.52	APE8-rot-in	308.45	APE67-dihe-in	-68.31, -14.9	-12.45, -80.03	APE12-dist-in	13.004	APE11-dist-in	11.06	APE10-dist-in	6.186	APE9-dist-in	3.146	None	None	None	XRAY	2.7	0.228	0.259	A	424	344	8	0	0	0	[[56, 340]]	1.0	3q3b	CMGC_GSK3B_HUMAN	CMGC	3.3e-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_HUMAN	3Q3BB	P49841	35	383	420.0	55E:421	Type1	Active	DFGin	6.944	13.767	BLAminus	-148.03, -175.09	60.19, 82.65	-96.08, 19.99	287.37, 77.74	-64.82, -9.3	in-in	in	8.443	Saltbr-in	2.789	HRD-in	-64.26, -50.5	74.85, 0.78	in-in-in	SNCiii	in-in	ActLoopNT-in	3.048	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-92.17, 172.11	APE9-dihe-na	80.0, 136.06	APE8-dihe-in	-78.43, 156.9	APE8-rot-in	303.64	APE67-dihe-in	-69.77, -0.18	-23.17, -84.47	APE12-dist-in	12.996	APE11-dist-in	11.045	APE10-dist-in	6.179	APE9-dist-in	3.102	None	None	None	XRAY	2.7	0.228	0.259	B	424	341	8	0	0	0	[[56, 340]]	1.0	3q3b	CMGC_GSK3B_HUMAN	CMGC	3.3e-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: 55E

Total number of chains: 3

Active chains: 2

Total number of genes: 2

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

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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	PIM1	PIM1_HUMAN	3DCVA	P11309	32	305	313.0	55E:500	Type1	Inactive	DFGin	6.411	14.678	BLAminus	-130.48, 168.13	69.03, 78.23	-92.76, 18.93	285.58, 71.29	-63.83, -15.25	in-in	in	8.312	Saltbr-in	2.559	HRD-na-A	-64.55, -50.54	72.29, 1.73	in-in-out	SNCiio	in-out	ActLoopNT-in	2.876	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-106.61, -25.99	APE9-dihe-na	-54.65, -172.57	APE8-dihe-in	-80.08, 136.57	APE8-rot-out	118.16	APE67-dihe-in	-59.26, -8.45	-62.5, -57.95	APE12-dist-in	9.538	APE11-dist-in	8.972	APE10-dist-in	4.676	APE9-dist-in	3.89	None	SEP261	SEP261	XRAY	2.7	0.182	0.234	A	328	274	0	0	0	0	[[38, 290]]	1.0	3dcv	Homo sapiens	CAMK_PIM1_HUMAN	CAMK	4.7e-65	225.4	1	256	256	185	186	187	189	191	67	89	93	164	166	165	167	224	211	206	205	204	203	202	201	200	121	Serine/threonine-protein kinase pim-1
CMGC	GSK3B	GSK3B_HUMAN	3Q3BA	P49841	35	386	420.0	55E:421	Type1	Active	DFGin	6.859	13.89	BLAminus	-146.51, -174.92	60.73, 82.19	-97.34, 22.93	287.93, 77.72	-66.67, -8.01	in-in	in	8.46	Saltbr-in	2.718	HRD-in	-65.09, -51.43	75.32, 0.61	in-in-in	SNCiii	in-in	ActLoopNT-in	3.024	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-93.28, 172.26	APE9-dihe-na	79.45, 140.83	APE8-dihe-in	-87.39, 149.52	APE8-rot-in	308.45	APE67-dihe-in	-68.31, -14.9	-12.45, -80.03	APE12-dist-in	13.004	APE11-dist-in	11.06	APE10-dist-in	6.186	APE9-dist-in	3.146	None	None	None	XRAY	2.7	0.228	0.259	A	424	344	8	0	0	0	[[56, 340]]	1.0	3q3b	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	3.3e-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_HUMAN	3Q3BB	P49841	35	383	420.0	55E:421	Type1	Active	DFGin	6.944	13.767	BLAminus	-148.03, -175.09	60.19, 82.65	-96.08, 19.99	287.37, 77.74	-64.82, -9.3	in-in	in	8.443	Saltbr-in	2.789	HRD-in	-64.26, -50.5	74.85, 0.78	in-in-in	SNCiii	in-in	ActLoopNT-in	3.048	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-92.17, 172.11	APE9-dihe-na	80.0, 136.06	APE8-dihe-in	-78.43, 156.9	APE8-rot-in	303.64	APE67-dihe-in	-69.77, -0.18	-23.17, -84.47	APE12-dist-in	12.996	APE11-dist-in	11.045	APE10-dist-in	6.179	APE9-dist-in	3.102	None	None	None	XRAY	2.7	0.228	0.259	B	424	341	8	0	0	0	[[56, 340]]	1.0	3q3b	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	3.3e-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: 55E

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