KinCore

Ligand: CIF

Total number of chains: 6

Active chains: 0

Total number of genes: 3

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	3	50.0%	8PTAA
DFGin	BLAminus	2	33.3%	9PE9A
DFGin	BLBplus	1	16.7%	9PE7A

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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	CDK6	CDK6_HUMAN	9PE7A	Q00534	10	301	326.0	A1CIF:900	Type1	Inactive	DFGin	6.8718	13.1269	BLBplus	-137.4, 169.29	57.4, 61.63	-142.77, 164.35	61.09, 86.59	91.92, -16.71	out-out	out	12.416	Saltbr-out	9.9299	HRD-in	-63.73, -52.58	73.19, -16.54	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnoo	APE10-dihe-na	999.0, 162.46	APE9-dihe-na	-100.9, 174.34	APE8-dihe-in	-134.69, 96.5	APE8-rot-in	306.93	APE67-dihe-in	-54.43, -27.6	-93.0, -5.19	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	22.3734	APE9-dist-out	12.123	E21V,K26T,T106R,Q149E	None	None	XRAY	2.05	0.216	0.267	A	307.0	262.0	30	27	15	12	[[13, 300]]	1.0	9pe7	CMGC_CDK6_HUMAN	CMGC	3.7e-84	289.5	1.0	301.0	301.0	162	163	164	166	168	43	61	65	142	144	143	145.0	201	189	184	183	182	181	180	179	178	99	Cyclin-dependent kinase 6
CMGC	GSK3B	GSK3B_HUMAN	9PE9A	P49841	36	382	420.0	A1CIF:900	Type1	Inactive	DFGin	7.0716	14.2287	BLAminus	-128.7, -179.96	59.31, 84.1	-97.11, 26.91	283.64, 74.63	-73.69, -18.15	in-in	in	8.351	Saltbr-in	2.7255	HRD-in	-68.62, -45.57	65.7, 16.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9248	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-143.94, 165.33	APE9-dihe-na	76.34, 152.28	APE8-dihe-in	-69.82, 130.62	APE8-rot-out	176.66	APE67-dihe-in	-58.68, -26.71	-39.69, -56.4	APE12-dist-in	13.2799	APE11-dist-in	11.7578	APE10-dist-in	7.0929	APE9-dist-in	3.1547	None	PTR216	PTR216	XRAY	2.11	0.221	0.247	A	359.0	332.0	13	27	27	0	[[56, 340]]	1.0	9pe9	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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	9PE9B	P49841	36	382	420.0	A1CIF:900	Type1	Inactive	DFGin	7.0575	14.2183	BLAminus	-128.76, -179.81	59.6, 84.42	-97.78, 27.09	283.79, 74.38	-73.25, -17.71	in-in	in	8.3532	Saltbr-in	2.7132	HRD-in	-68.49, -44.82	64.55, 18.32	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9402	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-144.27, 163.74	APE9-dihe-na	77.64, 152.05	APE8-dihe-in	-69.14, 130.82	APE8-rot-out	177.12	APE67-dihe-in	-58.92, -26.81	-39.96, -55.88	APE12-dist-in	13.3604	APE11-dist-in	11.8241	APE10-dist-in	7.1609	APE9-dist-in	3.1723	None	PTR216	PTR216	XRAY	2.11	0.221	0.247	B	359.0	332.0	13	27	27	0	[[56, 340]]	1.0	9pe9	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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	MAPK8	MK08_HUMAN	8PTAA	P45983	8	363	427.0	CIF:401	Type1	Inactive	DFGin	3.923	14.4771	ABAminus	-80.58, -61.37	-103.85, 165.38	-100.79, 23.99	295.77, 91.74	73.84, -149.47	in-in	in	9.7897	Saltbr-in	3.1262	HRD-in	-78.59, -61.53	62.23, 7.12	in-out-out	SNCioo	out-out	ActLoopNT-out	6.4702	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iooo	APE10-dihe-na	-130.45, 138.38	APE9-dihe-na	-101.99, 109.25	APE8-dihe-in	-118.89, 112.23	APE8-rot-out	53.5	APE67-dihe-in	-51.79, -30.07	-95.29, -17.54	APE12-dist-in	10.569	APE11-dist-out	7.0333	APE10-dist-out	10.1833	APE9-dist-out	8.5978	None	None	None	XRAY	2.41	0.224	0.226	A	366.0	354.0	2	27	25	2	[[26, 321]]	1.0	8pta	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8
CMGC	MAPK8	MK08_HUMAN	8PTAB	P45983	7	363	427.0	CIF:401	Type1	Inactive	DFGin	3.5773	13.1788	ABAminus	-81.24, -57.35	-101.3, 158.61	-105.36, 14.2	308.93, 93.28	64.59, -148.13	in-in	in	9.3658	Saltbr-in	3.5356	HRD-in	-77.41, -61.25	61.49, 9.23	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iioo	APE10-dihe-na	-112.33, 168.25	APE9-dihe-na	-116.9, 36.67	APE8-dihe-in	-104.63, 91.0	APE8-rot-out	52.55	APE67-dihe-in	-56.88, -29.41	-95.02, -21.65	APE12-dist-in	11.7839	APE11-dist-in	9.1521	APE10-dist-out	11.2421	APE9-dist-out	10.2145	None	None	None	XRAY	2.41	0.224	0.226	B	366.0	352.0	5	27	22	5	[[26, 321]]	1.0	8pta	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8
CMGC	MAPK8	MK08_HUMAN	8PTAC	P45983	8	361	427.0	CIF:401	Type1	Inactive	DFGin	3.8263	14.0885	ABAminus	-83.97, -56.35	-97.04, 154.46	-105.76, 13.83	294.99, 32.04	63.79, -147.27	in-out	in	9.7228	Saltbr-out	4.5276	HRD-in	-77.01, -60.9	63.25, 7.56	out-out-out	SNCooo	out-out	ActLoopNT-out	4.6109	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnoo	APE10-dihe-na	999.0, -137.59	APE9-dihe-na	-94.11, 17.64	APE8-dihe-in	-81.48, 63.35	APE8-rot-out	71.39	APE67-dihe-in	-58.68, -26.77	-108.19, -24.77	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	12.4666	APE9-dist-out	10.7804	None	None	None	XRAY	2.41	0.224	0.226	C	366.0	351.0	3	27	24	3	[[26, 321]]	1.0	8pta	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8

Ligand: CIF

Total number of chains: 6

Active chains: 0

Total number of genes: 3

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	3	50.0%	8PTAA
DFGin	BLAminus	2	33.3%	9PE9A
DFGin	BLBplus	1	16.7%	9PE7A

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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	CDK6	CDK6_HUMAN	9PE7A	Q00534	10	301	326.0	A1CIF:900	Type1	Inactive	DFGin	6.8718	13.1269	BLBplus	-137.4, 169.29	57.4, 61.63	-142.77, 164.35	61.09, 86.59	91.92, -16.71	out-out	out	12.416	Saltbr-out	9.9299	HRD-in	-63.73, -52.58	73.19, -16.54	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnoo	APE10-dihe-na	999.0, 162.46	APE9-dihe-na	-100.9, 174.34	APE8-dihe-in	-134.69, 96.5	APE8-rot-in	306.93	APE67-dihe-in	-54.43, -27.6	-93.0, -5.19	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	22.3734	APE9-dist-out	12.123	E21V,K26T,T106R,Q149E	None	None	XRAY	2.05	0.216	0.267	A	307.0	262.0	30	27	15	12	[[13, 300]]	1.0	9pe7	Homo sapiens	CMGC_CDK6_HUMAN	CMGC	3.7e-84	289.5	1.0	301.0	301.0	162	163	164	166	168	43	61	65	142	144	143	145.0	201	189	184	183	182	181	180	179	178	99	Cyclin-dependent kinase 6
CMGC	GSK3B	GSK3B_HUMAN	9PE9A	P49841	36	382	420.0	A1CIF:900	Type1	Inactive	DFGin	7.0716	14.2287	BLAminus	-128.7, -179.96	59.31, 84.1	-97.11, 26.91	283.64, 74.63	-73.69, -18.15	in-in	in	8.351	Saltbr-in	2.7255	HRD-in	-68.62, -45.57	65.7, 16.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9248	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-143.94, 165.33	APE9-dihe-na	76.34, 152.28	APE8-dihe-in	-69.82, 130.62	APE8-rot-out	176.66	APE67-dihe-in	-58.68, -26.71	-39.69, -56.4	APE12-dist-in	13.2799	APE11-dist-in	11.7578	APE10-dist-in	7.0929	APE9-dist-in	3.1547	None	PTR216	PTR216	XRAY	2.11	0.221	0.247	A	359.0	332.0	13	27	27	0	[[56, 340]]	1.0	9pe9	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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	9PE9B	P49841	36	382	420.0	A1CIF:900	Type1	Inactive	DFGin	7.0575	14.2183	BLAminus	-128.76, -179.81	59.6, 84.42	-97.78, 27.09	283.79, 74.38	-73.25, -17.71	in-in	in	8.3532	Saltbr-in	2.7132	HRD-in	-68.49, -44.82	64.55, 18.32	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9402	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-144.27, 163.74	APE9-dihe-na	77.64, 152.05	APE8-dihe-in	-69.14, 130.82	APE8-rot-out	177.12	APE67-dihe-in	-58.92, -26.81	-39.96, -55.88	APE12-dist-in	13.3604	APE11-dist-in	11.8241	APE10-dist-in	7.1609	APE9-dist-in	3.1723	None	PTR216	PTR216	XRAY	2.11	0.221	0.247	B	359.0	332.0	13	27	27	0	[[56, 340]]	1.0	9pe9	Homo sapiens	CMGC_GSK3B_HUMAN	CMGC	2e-70	243.6	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	MAPK8	MK08_HUMAN	8PTAA	P45983	8	363	427.0	CIF:401	Type1	Inactive	DFGin	3.923	14.4771	ABAminus	-80.58, -61.37	-103.85, 165.38	-100.79, 23.99	295.77, 91.74	73.84, -149.47	in-in	in	9.7897	Saltbr-in	3.1262	HRD-in	-78.59, -61.53	62.23, 7.12	in-out-out	SNCioo	out-out	ActLoopNT-out	6.4702	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iooo	APE10-dihe-na	-130.45, 138.38	APE9-dihe-na	-101.99, 109.25	APE8-dihe-in	-118.89, 112.23	APE8-rot-out	53.5	APE67-dihe-in	-51.79, -30.07	-95.29, -17.54	APE12-dist-in	10.569	APE11-dist-out	7.0333	APE10-dist-out	10.1833	APE9-dist-out	8.5978	None	None	None	XRAY	2.41	0.224	0.226	A	366.0	354.0	2	27	25	2	[[26, 321]]	1.0	8pta	Homo sapiens	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8
CMGC	MAPK8	MK08_HUMAN	8PTAB	P45983	7	363	427.0	CIF:401	Type1	Inactive	DFGin	3.5773	13.1788	ABAminus	-81.24, -57.35	-101.3, 158.61	-105.36, 14.2	308.93, 93.28	64.59, -148.13	in-in	in	9.3658	Saltbr-in	3.5356	HRD-in	-77.41, -61.25	61.49, 9.23	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iioo	APE10-dihe-na	-112.33, 168.25	APE9-dihe-na	-116.9, 36.67	APE8-dihe-in	-104.63, 91.0	APE8-rot-out	52.55	APE67-dihe-in	-56.88, -29.41	-95.02, -21.65	APE12-dist-in	11.7839	APE11-dist-in	9.1521	APE10-dist-out	11.2421	APE9-dist-out	10.2145	None	None	None	XRAY	2.41	0.224	0.226	B	366.0	352.0	5	27	22	5	[[26, 321]]	1.0	8pta	Homo sapiens	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8
CMGC	MAPK8	MK08_HUMAN	8PTAC	P45983	8	361	427.0	CIF:401	Type1	Inactive	DFGin	3.8263	14.0885	ABAminus	-83.97, -56.35	-97.04, 154.46	-105.76, 13.83	294.99, 32.04	63.79, -147.27	in-out	in	9.7228	Saltbr-out	4.5276	HRD-in	-77.01, -60.9	63.25, 7.56	out-out-out	SNCooo	out-out	ActLoopNT-out	4.6109	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnoo	APE10-dihe-na	999.0, -137.59	APE9-dihe-na	-94.11, 17.64	APE8-dihe-in	-81.48, 63.35	APE8-rot-out	71.39	APE67-dihe-in	-58.68, -26.77	-108.19, -24.77	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	12.4666	APE9-dist-out	10.7804	None	None	None	XRAY	2.41	0.224	0.226	C	366.0	351.0	3	27	24	3	[[26, 321]]	1.0	8pta	Homo sapiens	CMGC_MAPK8_HUMAN	CMGC	8.1e-85	290.6	1.0	301.0	301.0	168	169	170	172	174	55	73	77	148	150	149	151.0	207	195	190	189	188	187	186	185	184	109	Mitogen-activated protein kinase 8

Ligand: CIF

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