KinCore

Ligand: 3TI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBminus	1	100.0%	3TIZA

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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	CDK2	CDK2_HUMAN	3TIZA	P24941	2	298	298.0	3TI:299	Type1	Inactive	DFGin	10.9725	17.5325	BLBminus	-121.88, 153.78	71.63, 29.3	-62.4, 138.79	252.83, 105.63	73.11, -2.13	out-out	out	15.4814	Saltbr-out	14.6869	HRD-in	-81.14, -61.85	79.6, -22.98	out-out-out	SNCooo	out-out	ActLoopNT-out	5.8058	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-84.61, 119.72	APE9-dihe-na	-69.51, 139.31	APE8-dihe-in	-83.35, 120.56	APE8-rot-in	316.47	APE67-dihe-in	-57.22, -29.02	-92.83, -8.7	APE12-dist-out	21.1695	APE11-dist-out	17.6618	APE10-dist-out	19.6297	APE9-dist-out	11.0764	None	None	None	XRAY	2.02	0.193	0.243	A	298.0	293.0	4	28	28	0	[[4, 286]]	1.0	3tiz	CMGC_CDK2_HUMAN	CMGC	6.3e-90	307.9	1.0	301.0	301.0	144	145	146	148	150	33	51	55	124	126	125	127.0	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2

Ligand: 3TI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBminus	1	100.0%	3TIZA

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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	CDK2	CDK2_HUMAN	3TIZA	P24941	2	298	298.0	3TI:299	Type1	Inactive	DFGin	10.9725	17.5325	BLBminus	-121.88, 153.78	71.63, 29.3	-62.4, 138.79	252.83, 105.63	73.11, -2.13	out-out	out	15.4814	Saltbr-out	14.6869	HRD-in	-81.14, -61.85	79.6, -22.98	out-out-out	SNCooo	out-out	ActLoopNT-out	5.8058	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-84.61, 119.72	APE9-dihe-na	-69.51, 139.31	APE8-dihe-in	-83.35, 120.56	APE8-rot-in	316.47	APE67-dihe-in	-57.22, -29.02	-92.83, -8.7	APE12-dist-out	21.1695	APE11-dist-out	17.6618	APE10-dist-out	19.6297	APE9-dist-out	11.0764	None	None	None	XRAY	2.02	0.193	0.243	A	298.0	293.0	4	28	28	0	[[4, 286]]	1.0	3tiz	Homo sapiens	CMGC_CDK2_HUMAN	CMGC	6.3e-90	307.9	1.0	301.0	301.0	144	145	146	148	150	33	51	55	124	126	125	127.0	185	172	167	166	165	164	163	162	161	81	Cyclin-dependent kinase 2

Ligand: 3TI

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