KinCore

Ligand: PG6

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%	9X2VA

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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	9X2VA	P49841	35	383	420.0	PG6:502	Allosteric	Inactive	DFGin	6.894	14.046	BLAminus	-136.47, 179.58	67.71, 81.15	-94.13, 21.93	285.02, 80.61	-69.61, -16.35	in-in	in	8.707	Saltbr-in	2.796	HRD-in	-72.8, -46.17	70.48, 11.06	in-in-out	SNCiio	in-out	ActLoopNT-in	2.929	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iiii	APE10-dihe-na	-102.48, 5.03	APE9-dihe-na	-128.33, 167.55	APE8-dihe-out	50.5, 42.65	APE8-rot-in	319.92	APE67-dihe-in	-79.33, -58.3	-90.94, -21.28	APE12-dist-in	10.275	APE11-dist-in	11.184	APE10-dist-in	7.71	APE9-dist-in	4.04	None	None	None	XRAY	1.39	0.179	0.195	A	359	347	2	0	0	0	[[56, 340]]	1.0	9x2v	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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: PG6

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%	7RJ8A

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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	9X2VA	P49841	35	383	420.0	PG6:502	Allosteric	Inactive	DFGin	6.894	14.046	BLAminus	-136.47, 179.58	67.71, 81.15	-94.13, 21.93	285.02, 80.61	-69.61, -16.35	in-in	in	8.707	Saltbr-in	2.796	HRD-in	-72.8, -46.17	70.48, 11.06	in-in-out	SNCiio	in-out	ActLoopNT-in	2.929	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iiii	APE10-dihe-na	-102.48, 5.03	APE9-dihe-na	-128.33, 167.55	APE8-dihe-out	50.5, 42.65	APE8-rot-in	319.92	APE67-dihe-in	-79.33, -58.3	-90.94, -21.28	APE12-dist-in	10.275	APE11-dist-in	11.184	APE10-dist-in	7.71	APE9-dist-in	4.04	None	None	None	XRAY	1.39	0.179	0.195	A	359	347	2	0	0	0	[[56, 340]]	1.0	9x2v	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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
OTHER	AAK1	AAK1_MOUSE	7RJ8A	Q3UHJ0	33	329	959.0	5QI:401,PG6:402	Type1,Allosteric	Active	DFGin	5.9	12.888	BLAminus	-133.43, 178.44	53.42, 101.65	-103.66, 23.97	304.98, 112.99	-67.68, -29.68	in-in	in	8.396	Saltbr-in	2.746	HRD-in	-63.24, -44.02	66.63, -0.51	in-in-in	SNCiii	in-in	ActLoopNT-in	2.52	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-112.11, -10.27	APE9-dihe-na	-117.76, 158.13	APE8-dihe-in	-102.68, 119.66	APE8-rot-in	301.04	APE67-dihe-in	-54.01, -28.74	-43.37, -51.03	APE12-dist-in	12.137	APE11-dist-in	8.48	APE10-dist-in	4.082	APE9-dist-in	3.811	None	None	None	XRAY	2.59	0.187	0.222	A	318	297	0	0	0	0	[[46, 313]]	1.0	7rj8	Mus musculus	OTHER_AAK1_MOUSE	OTHER	6.7e-41	146.7	3	254	252	193	194	195	197	199	74	90	94	173	175	174	176	244	229	224	223	222	221	220	219	218	127	AP2-associated protein kinase 1
OTHER	AAK1	AAK1_MOUSE	7RJ8B	Q3UHJ0	26	330	959.0	YFV:401,PG6:402	Type1,Allosteric	Active	DFGin	6.171	13.595	BLAminus	-125.6, -179.39	58.59, 102.41	-105.91, 18.84	291.4, 96.74	-62.2, -32.16	in-in	in	8.589	Saltbr-in	2.816	HRD-in	-63.34, -43.99	65.76, 0.54	in-in-in	SNCiii	in-in	ActLoopNT-in	2.866	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-112.14, -12.1	APE9-dihe-na	-116.75, 157.99	APE8-dihe-in	-101.55, 119.49	APE8-rot-in	301.75	APE67-dihe-in	-54.59, -29.22	-43.63, -50.74	APE12-dist-in	12.125	APE11-dist-in	8.532	APE10-dist-in	4.108	APE9-dist-in	3.806	None	None	None	XRAY	2.59	0.187	0.222	B	318	305	0	0	0	0	[[46, 313]]	1.0	7rj8	Mus musculus	OTHER_AAK1_MOUSE	OTHER	6.7e-41	146.7	3	254	252	193	194	195	197	199	74	90	94	173	175	174	176	244	229	224	223	222	221	220	219	218	127	AP2-associated protein kinase 1

Ligand: PG6

Total number of chains: 2

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	7RJ8A

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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
OTHER	AAK1	AAK1_MOUSE	7RJ8A	Q3UHJ0	33	329	959.0	5QI:401,PG6:402	Type1,Allosteric	Active	DFGin	5.9	12.888	BLAminus	-133.43, 178.44	53.42, 101.65	-103.66, 23.97	304.98, 112.99	-67.68, -29.68	in-in	in	8.396	Saltbr-in	2.746	HRD-in	-63.24, -44.02	66.63, -0.51	in-in-in	SNCiii	in-in	ActLoopNT-in	2.52	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-112.11, -10.27	APE9-dihe-na	-117.76, 158.13	APE8-dihe-in	-102.68, 119.66	APE8-rot-in	301.04	APE67-dihe-in	-54.01, -28.74	-43.37, -51.03	APE12-dist-in	12.137	APE11-dist-in	8.48	APE10-dist-in	4.082	APE9-dist-in	3.811	None	None	None	XRAY	2.59	0.187	0.222	A	318	297	0	0	0	0	[[46, 313]]	1.0	7rj8	Mus musculus	OTHER_AAK1_MOUSE	OTHER	6.7e-41	146.7	3	254	252	193	194	195	197	199	74	90	94	173	175	174	176	244	229	224	223	222	221	220	219	218	127	AP2-associated protein kinase 1
OTHER	AAK1	AAK1_MOUSE	7RJ8B	Q3UHJ0	26	330	959.0	YFV:401,PG6:402	Type1,Allosteric	Active	DFGin	6.171	13.595	BLAminus	-125.6, -179.39	58.59, 102.41	-105.91, 18.84	291.4, 96.74	-62.2, -32.16	in-in	in	8.589	Saltbr-in	2.816	HRD-in	-63.34, -43.99	65.76, 0.54	in-in-in	SNCiii	in-in	ActLoopNT-in	2.866	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-112.14, -12.1	APE9-dihe-na	-116.75, 157.99	APE8-dihe-in	-101.55, 119.49	APE8-rot-in	301.75	APE67-dihe-in	-54.59, -29.22	-43.63, -50.74	APE12-dist-in	12.125	APE11-dist-in	8.532	APE10-dist-in	4.108	APE9-dist-in	3.806	None	None	None	XRAY	2.59	0.187	0.222	B	318	305	0	0	0	0	[[46, 313]]	1.0	7rj8	Mus musculus	OTHER_AAK1_MOUSE	OTHER	6.7e-41	146.7	3	254	252	193	194	195	197	199	74	90	94	173	175	174	176	244	229	224	223	222	221	220	219	218	127	AP2-associated protein kinase 1