KinCore

Ligand: 626

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	33.3%	2OWBA
DFGin	None	1	33.3%	2J4ZB
DFGinter	None	1	33.3%	2J4ZA

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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	2J4ZB	O14965	126	395	403.0	626:1395	Type1	Inactive	DFGin	4.218	13.685	None	-135.88, 74.16	-114.29, 33.41	-89.42, 114.89	302.17, 82.01	-8.53, 159.28	out-out	out	11.415	Saltbr-out	7.162	HRD-out	58.44, 64.77	-95.37, 159.29	out-out-out	SNCooo	out-out	ActLoopNT-out	18.715	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-94.91, -9.28	APE9-dihe-na	130.48, -157.55	APE8-dihe-in	-66.91, 118.34	APE8-rot-in	305.65	APE67-dihe-in	-61.18, -13.87	-47.83, -58.47	APE12-dist-out	16.942	APE11-dist-out	16.0	APE10-dist-out	16.532	APE9-dist-out	8.963	None	None	None	XRAY	2.0	0.214	0.249	B	306	270	0	0	0	0	[[133, 383]]	1.0	2j4z	CAMK_AURKA_HUMAN	CAMK	9.9e-80	273.5	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	2J4ZA	O14965	126	389	403.0	626:1389	Type1	Inactive	DFGinter	6.627	9.716	None	-134.66, 62.98	-108.04, 40.82	-66.1, -23.24	173.81, 60.57	87.3, -158.48	out-out	out	12.436	Saltbr-out	8.057	HRD-out	53.27, 78.66	-109.39, 156.45	out-out-out	SNCooo	out-out	ActLoopNT-out	18.635	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oioo	APE10-dihe-na	-90.61, -7.12	APE9-dihe-na	129.6, -174.7	APE8-dihe-in	-67.83, 122.81	APE8-rot-in	307.59	APE67-dihe-in	-55.64, -29.26	-49.16, -49.7	APE12-dist-out	15.534	APE11-dist-in	13.84	APE10-dist-out	16.374	APE9-dist-out	7.615	None	None	None	XRAY	2.0	0.214	0.249	A	306	264	0	0	0	0	[[133, 383]]	1.0	2j4z	CAMK_AURKA_HUMAN	CAMK	9.9e-80	273.5	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	PLK1	PLK1_HUMAN	2OWBA	P53350	37	330	603.0	626:500	Type1	Inactive	DFGin	5.741	14.273	BLAminus	-131.62, -172.7	55.05, 82.45	-94.97, 27.99	289.46, 84.52	-70.38, -17.86	in-in	in	9.505	Saltbr-in	2.635	HRD-in	-72.25, -49.78	72.96, -0.12	in-in-out	SNCiio	in-out	ActLoopNT-in	3.006	ActLoopCT-out	nonTYR	APEdihe_aaiio	APEdist_ioio	APE10-dihe-na	-85.58, 102.01	APE9-dihe-na	139.92, 169.2	APE8-dihe-in	-127.98, 85.88	APE8-rot-in	302.45	APE67-dihe-out	-70.16, -61.75	-57.83, 150.59	APE12-dist-in	10.943	APE11-dist-out	7.422	APE10-dist-in	7.619	APE9-dist-out	7.979	T210V	None	None	XRAY	2.1	0.205	0.243	A	335	294	0	0	0	0	[[53, 305]]	1.0	2owb	CAMK_PLK1_HUMAN	CAMK	1.8e-78	269.4	1	256	256	193	194	195	197	199	82	101	105	173	175	174	176	233	221	216	215	214	213	212	211	210	131	Serine/threonine-protein kinase PLK1

Ligand: 626

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	33.3%	2OWBA
DFGin	None	1	33.3%	2J4ZB
DFGinter	None	1	33.3%	2J4ZA

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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	2J4ZB	O14965	126	395	403.0	626:1395	Type1	Inactive	DFGin	4.218	13.685	None	-135.88, 74.16	-114.29, 33.41	-89.42, 114.89	302.17, 82.01	-8.53, 159.28	out-out	out	11.415	Saltbr-out	7.162	HRD-out	58.44, 64.77	-95.37, 159.29	out-out-out	SNCooo	out-out	ActLoopNT-out	18.715	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-94.91, -9.28	APE9-dihe-na	130.48, -157.55	APE8-dihe-in	-66.91, 118.34	APE8-rot-in	305.65	APE67-dihe-in	-61.18, -13.87	-47.83, -58.47	APE12-dist-out	16.942	APE11-dist-out	16.0	APE10-dist-out	16.532	APE9-dist-out	8.963	None	None	None	XRAY	2.0	0.214	0.249	B	306	270	0	0	0	0	[[133, 383]]	1.0	2j4z	Homo sapiens	CAMK_AURKA_HUMAN	CAMK	9.9e-80	273.5	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	2J4ZA	O14965	126	389	403.0	626:1389	Type1	Inactive	DFGinter	6.627	9.716	None	-134.66, 62.98	-108.04, 40.82	-66.1, -23.24	173.81, 60.57	87.3, -158.48	out-out	out	12.436	Saltbr-out	8.057	HRD-out	53.27, 78.66	-109.39, 156.45	out-out-out	SNCooo	out-out	ActLoopNT-out	18.635	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oioo	APE10-dihe-na	-90.61, -7.12	APE9-dihe-na	129.6, -174.7	APE8-dihe-in	-67.83, 122.81	APE8-rot-in	307.59	APE67-dihe-in	-55.64, -29.26	-49.16, -49.7	APE12-dist-out	15.534	APE11-dist-in	13.84	APE10-dist-out	16.374	APE9-dist-out	7.615	None	None	None	XRAY	2.0	0.214	0.249	A	306	264	0	0	0	0	[[133, 383]]	1.0	2j4z	Homo sapiens	CAMK_AURKA_HUMAN	CAMK	9.9e-80	273.5	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	PLK1	PLK1_HUMAN	2OWBA	P53350	37	330	603.0	626:500	Type1	Inactive	DFGin	5.741	14.273	BLAminus	-131.62, -172.7	55.05, 82.45	-94.97, 27.99	289.46, 84.52	-70.38, -17.86	in-in	in	9.505	Saltbr-in	2.635	HRD-in	-72.25, -49.78	72.96, -0.12	in-in-out	SNCiio	in-out	ActLoopNT-in	3.006	ActLoopCT-out	nonTYR	APEdihe_aaiio	APEdist_ioio	APE10-dihe-na	-85.58, 102.01	APE9-dihe-na	139.92, 169.2	APE8-dihe-in	-127.98, 85.88	APE8-rot-in	302.45	APE67-dihe-out	-70.16, -61.75	-57.83, 150.59	APE12-dist-in	10.943	APE11-dist-out	7.422	APE10-dist-in	7.619	APE9-dist-out	7.979	T210V	None	None	XRAY	2.1	0.205	0.243	A	335	294	0	0	0	0	[[53, 305]]	1.0	2owb	Homo sapiens	CAMK_PLK1_HUMAN	CAMK	1.8e-78	269.4	1	256	256	193	194	195	197	199	82	101	105	173	175	174	176	233	221	216	215	214	213	212	211	210	131	Serine/threonine-protein kinase PLK1

Ligand: 626

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