KinCore

Ligand: F9Z

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%	6GU2A

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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	CDK1	CDK1_HUMAN	6GU2A	P06493	1	294	297.0	F9Z:60301	Type1	Inactive	DFGin	7.367	15.527	BLAminus	-139.43, 164.03	59.19, 85.76	-98.71, 29.39	285.0, 78.86	-76.67, -15.25	out-out	out	10.165	Saltbr-out	4.458	HRD-in	-69.24, -49.48	71.95, -8.34	out-in-out	SNCoio	in-out	ActLoopNT-in	2.839	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 52.39	APE8-dihe-in	-78.99, 121.35	APE8-rot-out	68.36	APE67-dihe-in	-68.57, -21.46	-99.59, -4.57	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.58	None	None	None	XRAY	2.0	0.192	0.239	A	302	291	3	0	0	3	[[4, 287]]	1.0	6gu2	CMGC_CDK1_HUMAN	CMGC	2.7e-87	298.9	1	301	301	145	146	147	149	151	33	51	55	125	127	126	128	186	173	168	167	166	165	164	163	162	81	Cyclin-dependent kinase 1
CMGC	CDK2	CDK2_HUMAN	6GUBA	P24941	1	296	298.0	F9Z:60301	Type1	Active	DFGin	6.574	14.893	BLAminus	-133.39, -177.02	49.15, 84.77	-95.33, 26.44	284.0, 69.47	-66.54, -24.37	in-in	in	8.932	Saltbr-in	2.781	HRD-in	-82.81, -48.2	63.91, 17.46	in-in-in	SNCiii	in-in	ActLoopNT-in	3.12	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-115.17, -71.28	APE9-dihe-na	-85.68, 156.21	APE8-dihe-in	-56.12, 137.27	APE8-rot-in	295.43	APE67-dihe-in	-58.87, -25.5	-49.04, -50.47	APE12-dist-in	13.286	APE11-dist-in	10.474	APE10-dist-in	7.574	APE9-dist-in	3.498	None	TPO160	TPO160	XRAY	2.52	0.198	0.238	A	302	293	3	0	0	0	[[4, 286]]	1.0	6gub	CMGC_CDK2_HUMAN	CMGC	6.7e-90	307.8	1	301	301	144	145	146	148	150	33	51	55	124	126	125	127	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2
CMGC	CDK2	CDK2_HUMAN	6GUBC	P24941	1	296	298.0	F9Z:60301	Type1	Active	DFGin	6.543	15.025	BLAminus	-133.23, -174.26	46.89, 85.25	-95.4, 27.01	280.96, 69.33	-67.09, -24.13	in-in	in	8.886	Saltbr-in	2.766	HRD-in	-82.92, -48.9	62.29, 18.94	in-in-in	SNCiii	in-in	ActLoopNT-in	3.12	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-117.8, -72.83	APE9-dihe-na	-86.19, 154.73	APE8-dihe-in	-58.36, 138.73	APE8-rot-in	303.89	APE67-dihe-in	-59.01, -27.57	-43.52, -51.38	APE12-dist-in	12.959	APE11-dist-in	10.553	APE10-dist-in	7.276	APE9-dist-in	3.553	None	TPO160	TPO160	XRAY	2.52	0.198	0.238	C	302	291	5	0	0	0	[[4, 286]]	1.0	6gub	CMGC_CDK2_HUMAN	CMGC	6.7e-90	307.8	1	301	301	144	145	146	148	150	33	51	55	124	126	125	127	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2

Ligand: F9Z

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%	6GU2A

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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	CDK1	CDK1_HUMAN	6GU2A	P06493	1	294	297.0	F9Z:60301	Type1	Inactive	DFGin	7.367	15.527	BLAminus	-139.43, 164.03	59.19, 85.76	-98.71, 29.39	285.0, 78.86	-76.67, -15.25	out-out	out	10.165	Saltbr-out	4.458	HRD-in	-69.24, -49.48	71.95, -8.34	out-in-out	SNCoio	in-out	ActLoopNT-in	2.839	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 52.39	APE8-dihe-in	-78.99, 121.35	APE8-rot-out	68.36	APE67-dihe-in	-68.57, -21.46	-99.59, -4.57	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.58	None	None	None	XRAY	2.0	0.192	0.239	A	302	291	3	0	0	3	[[4, 287]]	1.0	6gu2	Homo sapiens	CMGC_CDK1_HUMAN	CMGC	2.7e-87	298.9	1	301	301	145	146	147	149	151	33	51	55	125	127	126	128	186	173	168	167	166	165	164	163	162	81	Cyclin-dependent kinase 1
CMGC	CDK2	CDK2_HUMAN	6GUBA	P24941	1	296	298.0	F9Z:60301	Type1	Active	DFGin	6.574	14.893	BLAminus	-133.39, -177.02	49.15, 84.77	-95.33, 26.44	284.0, 69.47	-66.54, -24.37	in-in	in	8.932	Saltbr-in	2.781	HRD-in	-82.81, -48.2	63.91, 17.46	in-in-in	SNCiii	in-in	ActLoopNT-in	3.12	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-115.17, -71.28	APE9-dihe-na	-85.68, 156.21	APE8-dihe-in	-56.12, 137.27	APE8-rot-in	295.43	APE67-dihe-in	-58.87, -25.5	-49.04, -50.47	APE12-dist-in	13.286	APE11-dist-in	10.474	APE10-dist-in	7.574	APE9-dist-in	3.498	None	TPO160	TPO160	XRAY	2.52	0.198	0.238	A	302	293	3	0	0	0	[[4, 286]]	1.0	6gub	Homo sapiens	CMGC_CDK2_HUMAN	CMGC	6.7e-90	307.8	1	301	301	144	145	146	148	150	33	51	55	124	126	125	127	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2
CMGC	CDK2	CDK2_HUMAN	6GUBC	P24941	1	296	298.0	F9Z:60301	Type1	Active	DFGin	6.543	15.025	BLAminus	-133.23, -174.26	46.89, 85.25	-95.4, 27.01	280.96, 69.33	-67.09, -24.13	in-in	in	8.886	Saltbr-in	2.766	HRD-in	-82.92, -48.9	62.29, 18.94	in-in-in	SNCiii	in-in	ActLoopNT-in	3.12	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-117.8, -72.83	APE9-dihe-na	-86.19, 154.73	APE8-dihe-in	-58.36, 138.73	APE8-rot-in	303.89	APE67-dihe-in	-59.01, -27.57	-43.52, -51.38	APE12-dist-in	12.959	APE11-dist-in	10.553	APE10-dist-in	7.276	APE9-dist-in	3.553	None	TPO160	TPO160	XRAY	2.52	0.198	0.238	C	302	291	5	0	0	0	[[4, 286]]	1.0	6gub	Homo sapiens	CMGC_CDK2_HUMAN	CMGC	6.7e-90	307.8	1	301	301	144	145	146	148	150	33	51	55	124	126	125	127	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2

Ligand: F9Z

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