KinCore

Ligand: 97B

Total number of chains: 3

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGinter	None	3	100.0%	3H10A

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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
CAMK	AURKA	AURKA_HUMAN	3H10A	O14965	124	391	403.0	97B:1	Type1	Inactive	DFGinter	5.949	9.292	None	-85.74, 156.36	-96.9, 153.5	66.79, 45.29	317.78, 104.47	-57.91, -32.92	out-out	out	11.685	Saltbr-out	10.318	HRD-out	59.2, 41.52	-65.77, 140.34	out-out-out	SNCooo	out-out	ActLoopNT-out	17.434	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooo	APE10-dihe-na	-128.56, 51.89	APE9-dihe-na	117.04, -170.29	APE8-dihe-in	-90.19, 120.52	APE8-rot-in	294.83	APE67-dihe-in	-57.04, -32.9	-46.43, -51.7	APE12-dist-in	10.276	APE11-dist-out	14.601	APE10-dist-out	13.537	APE9-dist-out	10.476	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	A	268	268	0	0	0	0	[[133, 383]]	1.0	3h10	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A
CAMK	AURKA	AURKA_HUMAN	3H10B	O14965	125	391	403.0	97B:2	Type1	Inactive	DFGinter	6.086	9.1	None	-84.1, 155.64	-96.32, 147.85	67.68, 47.0	313.1, 101.31	-64.96, -29.8	out-out	out	11.348	Saltbr-out	9.737	HRD-out	52.62, 55.73	-75.29, 145.84	out-out-out	SNCooo	out-out	ActLoopNT-out	17.595	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooo	APE10-dihe-na	-164.73, 70.51	APE9-dihe-na	110.59, 173.85	APE8-dihe-in	-85.08, 117.86	APE8-rot-in	292.57	APE67-dihe-in	-65.77, -24.94	-40.25, -55.5	APE12-dist-in	10.377	APE11-dist-out	14.491	APE10-dist-out	13.091	APE9-dist-out	10.674	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	B	268	267	0	0	0	0	[[133, 383]]	1.0	3h10	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A
CAMK	AURKA	AURKA_HUMAN	3H10D	O14965	126	388	403.0	97B:3	Type1	Inactive	DFGinter	5.652	9.351	None	-78.35, 156.2	-102.03, 146.36	61.53, 46.31	320.5, 110.27	-53.35, -35.87	out-out	out	12.271	Saltbr-out	10.405	HRD-out	47.1, 36.06	-65.28, 120.88	out-out-none	SNCoon	out-none	ActLoopNT-out	16.933	ActLoopCT-none	nonTYR	APEdihe_aanii	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, 130.75	APE8-rot-in	285.65	APE67-dihe-in	-49.42, -30.99	-50.38, -44.48	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	D	268	255	8	0	0	8	[[133, 383]]	1.0	3h10	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A

Ligand: 97B

Total number of chains: 3

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGinter	None	3	100.0%	3H10A

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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
CAMK	AURKA	AURKA_HUMAN	3H10A	O14965	124	391	403.0	97B:1	Type1	Inactive	DFGinter	5.949	9.292	None	-85.74, 156.36	-96.9, 153.5	66.79, 45.29	317.78, 104.47	-57.91, -32.92	out-out	out	11.685	Saltbr-out	10.318	HRD-out	59.2, 41.52	-65.77, 140.34	out-out-out	SNCooo	out-out	ActLoopNT-out	17.434	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooo	APE10-dihe-na	-128.56, 51.89	APE9-dihe-na	117.04, -170.29	APE8-dihe-in	-90.19, 120.52	APE8-rot-in	294.83	APE67-dihe-in	-57.04, -32.9	-46.43, -51.7	APE12-dist-in	10.276	APE11-dist-out	14.601	APE10-dist-out	13.537	APE9-dist-out	10.476	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	A	268	268	0	0	0	0	[[133, 383]]	1.0	3h10	Homo sapiens	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A
CAMK	AURKA	AURKA_HUMAN	3H10B	O14965	125	391	403.0	97B:2	Type1	Inactive	DFGinter	6.086	9.1	None	-84.1, 155.64	-96.32, 147.85	67.68, 47.0	313.1, 101.31	-64.96, -29.8	out-out	out	11.348	Saltbr-out	9.737	HRD-out	52.62, 55.73	-75.29, 145.84	out-out-out	SNCooo	out-out	ActLoopNT-out	17.595	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooo	APE10-dihe-na	-164.73, 70.51	APE9-dihe-na	110.59, 173.85	APE8-dihe-in	-85.08, 117.86	APE8-rot-in	292.57	APE67-dihe-in	-65.77, -24.94	-40.25, -55.5	APE12-dist-in	10.377	APE11-dist-out	14.491	APE10-dist-out	13.091	APE9-dist-out	10.674	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	B	268	267	0	0	0	0	[[133, 383]]	1.0	3h10	Homo sapiens	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A
CAMK	AURKA	AURKA_HUMAN	3H10D	O14965	126	388	403.0	97B:3	Type1	Inactive	DFGinter	5.652	9.351	None	-78.35, 156.2	-102.03, 146.36	61.53, 46.31	320.5, 110.27	-53.35, -35.87	out-out	out	12.271	Saltbr-out	10.405	HRD-out	47.1, 36.06	-65.28, 120.88	out-out-none	SNCoon	out-none	ActLoopNT-out	16.933	ActLoopCT-none	nonTYR	APEdihe_aanii	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, 130.75	APE8-rot-in	285.65	APE67-dihe-in	-49.42, -30.99	-50.38, -44.48	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	K124A,T287A,T288A	None	None	XRAY	2.2	0.197	0.24	D	268	255	8	0	0	8	[[133, 383]]	1.0	3h10	Homo sapiens	CAMK_AURKA_HUMAN	CAMK	3.9e-79	271.5	1	256	256	273	274	275	277	279	162	181	185	253	255	254	256	311	299	294	293	292	291	290	289	288	211	Aurora kinase A

Ligand: 97B

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