KinCore

Ligand: HEW

Total number of chains: 3

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	66.7%	9ET9A
None	None	1	33.3%	6Q3FA

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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	9ET9A	P24941	1	297	298.0	HEW:60801,HEW:60802,HEW:60803,HEW:60804,HEW:60805	Allosteric,Type1,Allosteric,Allosteric,Allosteric	Active	DFGin	6.572	15.409	BLAminus	-133.96, -177.38	53.45, 84.64	-98.13, 25.94	274.26, 70.21	-74.85, -27.45	in-in	in	8.735	Saltbr-in	3.059	HRD-in	-78.44, -57.38	73.64, 19.34	in-in-in	SNCiii	in-in	ActLoopNT-in	3.04	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-101.56, 159.19	APE9-dihe-na	80.63, 125.87	APE8-dihe-in	-49.88, 140.65	APE8-rot-in	303.1	APE67-dihe-in	-56.41, -19.57	-59.45, -45.78	APE12-dist-in	12.894	APE11-dist-in	11.889	APE10-dist-in	7.25	APE9-dist-in	3.35	None	TPO160	TPO160	XRAY	2.494	0.225	0.246	A	302	293	4	0	0	0	[[4, 286]]	1.0	9et9	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	9ET9C	P24941	1	296	298.0	HEW:60701,HEW:60702	Type1,Allosteric	Active	DFGin	6.777	15.342	BLAminus	-145.5, -178.18	52.74, 79.01	-102.36, 32.74	279.23, 71.65	-77.89, -27.55	in-in	in	8.53	Saltbr-in	3.195	HRD-in	-81.68, -55.92	73.5, 13.51	in-in-in	SNCiii	in-in	ActLoopNT-in	2.833	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-136.61, 143.17	APE9-dihe-na	75.3, 125.76	APE8-dihe-in	-51.4, 141.63	APE8-rot-in	308.72	APE67-dihe-in	-57.1, -22.45	-43.98, -53.09	APE12-dist-in	12.701	APE11-dist-in	9.99	APE10-dist-in	7.15	APE9-dist-in	3.279	None	TPO160	TPO160	XRAY	2.494	0.225	0.246	C	302	286	10	0	0	0	[[4, 286]]	1.0	9et9	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	6Q3FA	P24941	1	298	298.0	HEW:60301	Allosteric	Inactive	None	11.361	18.485	None	-100.23, 146.03	76.96, 22.05	-56.57, 140.57	248.16, 89.95	83.91, -13.62	out-out	out	15.364	Saltbr-out	17.74	HRD-in	-87.95, -62.63	79.68, -15.73	out-out-out	SNCooo	out-out	ActLoopNT-out	5.734	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-73.97, 126.52	APE9-dihe-na	-73.61, 124.69	APE8-dihe-in	-63.01, 140.77	APE8-rot-out	188.63	APE67-dihe-in	-61.19, -27.7	-97.02, -5.86	APE12-dist-out	20.244	APE11-dist-out	17.605	APE10-dist-out	18.911	APE9-dist-out	10.278	None	None	OCS177	XRAY	1.18	0.163	0.189	A	306	289	9	0	0	0	[[4, 286]]	1.0	6q3f	CMGC_CDK2_HUMAN	CMGC	7e-90	307.7	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: HEW

Total number of chains: 3

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	66.7%	9ET9A
None	None	1	33.3%	6Q3FA

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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	9ET9A	P24941	1	297	298.0	HEW:60801,HEW:60802,HEW:60803,HEW:60804,HEW:60805	Allosteric,Type1,Allosteric,Allosteric,Allosteric	Active	DFGin	6.572	15.409	BLAminus	-133.96, -177.38	53.45, 84.64	-98.13, 25.94	274.26, 70.21	-74.85, -27.45	in-in	in	8.735	Saltbr-in	3.059	HRD-in	-78.44, -57.38	73.64, 19.34	in-in-in	SNCiii	in-in	ActLoopNT-in	3.04	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-101.56, 159.19	APE9-dihe-na	80.63, 125.87	APE8-dihe-in	-49.88, 140.65	APE8-rot-in	303.1	APE67-dihe-in	-56.41, -19.57	-59.45, -45.78	APE12-dist-in	12.894	APE11-dist-in	11.889	APE10-dist-in	7.25	APE9-dist-in	3.35	None	TPO160	TPO160	XRAY	2.494	0.225	0.246	A	302	293	4	0	0	0	[[4, 286]]	1.0	9et9	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	9ET9C	P24941	1	296	298.0	HEW:60701,HEW:60702	Type1,Allosteric	Active	DFGin	6.777	15.342	BLAminus	-145.5, -178.18	52.74, 79.01	-102.36, 32.74	279.23, 71.65	-77.89, -27.55	in-in	in	8.53	Saltbr-in	3.195	HRD-in	-81.68, -55.92	73.5, 13.51	in-in-in	SNCiii	in-in	ActLoopNT-in	2.833	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-136.61, 143.17	APE9-dihe-na	75.3, 125.76	APE8-dihe-in	-51.4, 141.63	APE8-rot-in	308.72	APE67-dihe-in	-57.1, -22.45	-43.98, -53.09	APE12-dist-in	12.701	APE11-dist-in	9.99	APE10-dist-in	7.15	APE9-dist-in	3.279	None	TPO160	TPO160	XRAY	2.494	0.225	0.246	C	302	286	10	0	0	0	[[4, 286]]	1.0	9et9	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	6Q3FA	P24941	1	298	298.0	HEW:60301	Allosteric	Inactive	None	11.361	18.485	None	-100.23, 146.03	76.96, 22.05	-56.57, 140.57	248.16, 89.95	83.91, -13.62	out-out	out	15.364	Saltbr-out	17.74	HRD-in	-87.95, -62.63	79.68, -15.73	out-out-out	SNCooo	out-out	ActLoopNT-out	5.734	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-73.97, 126.52	APE9-dihe-na	-73.61, 124.69	APE8-dihe-in	-63.01, 140.77	APE8-rot-out	188.63	APE67-dihe-in	-61.19, -27.7	-97.02, -5.86	APE12-dist-out	20.244	APE11-dist-out	17.605	APE10-dist-out	18.911	APE9-dist-out	10.278	None	None	OCS177	XRAY	1.18	0.163	0.189	A	306	289	9	0	0	0	[[4, 286]]	1.0	6q3f	Homo sapiens	CMGC_CDK2_HUMAN	CMGC	7e-90	307.7	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: HEW

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