KinCore

Ligand: O38

Total number of chains: 3

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	3	100.0%	5AP1A

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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
OTHER	TTK	TTK_HUMAN	5AP1A	P33981	519	795	857.0	O38:61796	Type1	Inactive	DFGin	4.109	14.728	ABAminus	-89.0, -45.75	-136.45, 170.67	-110.11, 13.99	300.68, 155.11	70.41, 10.72	in-out	in	9.663	Saltbr-out	6.106	HRD-in	-65.37, -51.62	69.07, -9.73	out-out-out	SNCooo	out-out	ActLoopNT-out	12.212	ActLoopCT-out	nonTYR	APEdihe_aaini	APEdist_nnoo	APE10-dihe-na	999.0, 139.28	APE9-dihe-na	-84.72, -171.47	APE8-dihe-in	-119.66, 146.5	APE8-rot-none	999.0	APE67-dihe-in	-60.78, -20.45	-114.29, -8.4	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	19.866	APE9-dist-out	12.404	None	TPO675,TPO676,SEP677,TPO686	TPO675,TPO676,SEP677,TPO686	XRAY	2.05	0.195	0.211	A	313	268	9	0	0	2	[[525, 791]]	1.0	5ap1	OTHER_TTK_HUMAN	CAMK	8.3e-54	188.7	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
OTHER	TTK	TTK_HUMAN	3WYXA	P33981	516	795	857.0	O38:902	Type1	Inactive	DFGin	3.839	14.401	ABAminus	-92.88, -48.98	-138.38, 177.59	-116.03, 10.0	308.72, 129.43	75.11, 2.89	in-out	in	9.736	Saltbr-out	5.997	HRD-out	-64.04, 113.3	-83.23, 11.65	out-out-out	SNCooo	out-out	ActLoopNT-out	12.073	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 88.77	APE8-dihe-in	-123.04, 145.7	APE8-rot-out	168.34	APE67-dihe-in	-60.5, -36.82	-102.78, 9.66	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	11.667	None	None	None	XRAY	2.9	0.234	0.273	A	321	258	22	0	0	11	[[525, 791]]	1.0	3wyx	OTHER_TTK_HUMAN	CAMK	9.1e-54	188.4	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
OTHER	TTK	TTK_HUMAN	5AP4A	P33981	519	794	857.0	O38:61795	Type1	Inactive	DFGin	3.893	14.65	ABAminus	-77.41, -43.92	-141.98, 172.86	-114.54, 10.04	314.02, 147.43	47.66, 52.13	out-out	out	10.644	Saltbr-out	5.025	HRD-in	-63.63, -47.01	77.61, -5.77	out-out-out	SNCooo	out-out	ActLoopNT-out	11.47	ActLoopCT-out	nonTYR	APEdihe_aaini	APEdist_nooo	APE10-dihe-na	-72.43, 107.58	APE9-dihe-na	57.19, 49.68	APE8-dihe-in	-65.83, 162.62	APE8-rot-none	999.0	APE67-dihe-in	-58.82, -25.47	-129.9, -17.39	APE12-dist-none	999.0	APE11-dist-out	16.486	APE10-dist-out	16.147	APE9-dist-out	10.04	S611G	TPO686	TPO686	XRAY	2.85	0.198	0.226	A	313	254	22	0	0	9	[[525, 791]]	1.0	5ap4	OTHER_TTK_HUMAN	CAMK	2.2e-53	187.3	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK

Ligand: O38

Total number of chains: 3

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	3	100.0%	5AP1A

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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
OTHER	TTK	TTK_HUMAN	5AP1A	P33981	519	795	857.0	O38:61796	Type1	Inactive	DFGin	4.109	14.728	ABAminus	-89.0, -45.75	-136.45, 170.67	-110.11, 13.99	300.68, 155.11	70.41, 10.72	in-out	in	9.663	Saltbr-out	6.106	HRD-in	-65.37, -51.62	69.07, -9.73	out-out-out	SNCooo	out-out	ActLoopNT-out	12.212	ActLoopCT-out	nonTYR	APEdihe_aaini	APEdist_nnoo	APE10-dihe-na	999.0, 139.28	APE9-dihe-na	-84.72, -171.47	APE8-dihe-in	-119.66, 146.5	APE8-rot-none	999.0	APE67-dihe-in	-60.78, -20.45	-114.29, -8.4	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	19.866	APE9-dist-out	12.404	None	TPO675,TPO676,SEP677,TPO686	TPO675,TPO676,SEP677,TPO686	XRAY	2.05	0.195	0.211	A	313	268	9	0	0	2	[[525, 791]]	1.0	5ap1	Homo sapiens	OTHER_TTK_HUMAN	CAMK	8.3e-54	188.7	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
OTHER	TTK	TTK_HUMAN	3WYXA	P33981	516	795	857.0	O38:902	Type1	Inactive	DFGin	3.839	14.401	ABAminus	-92.88, -48.98	-138.38, 177.59	-116.03, 10.0	308.72, 129.43	75.11, 2.89	in-out	in	9.736	Saltbr-out	5.997	HRD-out	-64.04, 113.3	-83.23, 11.65	out-out-out	SNCooo	out-out	ActLoopNT-out	12.073	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 88.77	APE8-dihe-in	-123.04, 145.7	APE8-rot-out	168.34	APE67-dihe-in	-60.5, -36.82	-102.78, 9.66	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	11.667	None	None	None	XRAY	2.9	0.234	0.273	A	321	258	22	0	0	11	[[525, 791]]	1.0	3wyx	Homo sapiens	OTHER_TTK_HUMAN	CAMK	9.1e-54	188.4	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
OTHER	TTK	TTK_HUMAN	5AP4A	P33981	519	794	857.0	O38:61795	Type1	Inactive	DFGin	3.893	14.65	ABAminus	-77.41, -43.92	-141.98, 172.86	-114.54, 10.04	314.02, 147.43	47.66, 52.13	out-out	out	10.644	Saltbr-out	5.025	HRD-in	-63.63, -47.01	77.61, -5.77	out-out-out	SNCooo	out-out	ActLoopNT-out	11.47	ActLoopCT-out	nonTYR	APEdihe_aaini	APEdist_nooo	APE10-dihe-na	-72.43, 107.58	APE9-dihe-na	57.19, 49.68	APE8-dihe-in	-65.83, 162.62	APE8-rot-none	999.0	APE67-dihe-in	-58.82, -25.47	-129.9, -17.39	APE12-dist-none	999.0	APE11-dist-out	16.486	APE10-dist-out	16.147	APE9-dist-out	10.04	S611G	TPO686	TPO686	XRAY	2.85	0.198	0.226	A	313	254	22	0	0	9	[[525, 791]]	1.0	5ap4	Homo sapiens	OTHER_TTK_HUMAN	CAMK	2.2e-53	187.3	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK

Ligand: O38

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