KinCore

Ligand: 499

Total number of chains: 3

Active chains: 3

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	4Y85A

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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
STE	MAP3K8	M3K8_HUMAN	4Y85A	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.449	13.707	BLAminus	-125.84, 169.57	64.84, 98.71	-111.77, 16.68	296.07, 91.66	-61.47, -26.58	na-na	na	7.574	Saltbr-na	2.805	HRD-in	-62.46, -46.04	78.32, -7.97	na-in-in	SNCaii	in-in	ActLoopNT-in	3.022	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-113.49, 144.17	APE9-dihe-na	115.1, 178.84	APE8-dihe-in	-97.8, 118.96	APE8-rot-in	303.98	APE67-dihe-in	-55.87, -36.44	-46.75, -46.09	APE12-dist-in	9.802	APE11-dist-in	11.436	APE10-dist-in	5.59	APE9-dist-in	3.585	None	None	None	XRAY	2.33	0.179	0.207	A	332	307	3	0	0	0	[[136, 388]]	1.0	4y85	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8
STE	MAP3K8	M3K8_HUMAN	4Y85B	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.5	13.662	BLAminus	-125.73, 169.75	64.0, 98.82	-111.42, 16.46	295.94, 92.79	-60.36, -27.43	na-na	na	7.477	Saltbr-na	2.771	HRD-in	-63.07, -45.87	78.49, -7.37	na-in-in	SNCaii	in-in	ActLoopNT-in	3.021	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-113.8, 144.13	APE9-dihe-na	114.25, 178.8	APE8-dihe-in	-97.63, 117.87	APE8-rot-in	304.63	APE67-dihe-in	-56.41, -36.16	-46.53, -45.15	APE12-dist-in	9.807	APE11-dist-in	11.421	APE10-dist-in	5.579	APE9-dist-in	3.591	None	None	None	XRAY	2.33	0.179	0.207	B	332	306	3	0	0	0	[[136, 388]]	1.0	4y85	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8
STE	MAP3K8	M3K8_HUMAN	4Y85C	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.481	13.684	BLAminus	-126.2, 169.22	64.27, 99.76	-112.85, 16.66	296.43, 92.51	-60.53, -27.85	na-na	na	7.595	Saltbr-na	2.776	HRD-in	-62.99, -45.6	77.82, -6.53	na-in-in	SNCaii	in-in	ActLoopNT-in	3.009	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-114.65, 144.47	APE9-dihe-na	114.68, 178.91	APE8-dihe-in	-96.47, 118.22	APE8-rot-in	303.78	APE67-dihe-in	-57.1, -35.93	-46.75, -44.73	APE12-dist-in	9.812	APE11-dist-in	11.348	APE10-dist-in	5.532	APE9-dist-in	3.587	None	None	None	XRAY	2.33	0.179	0.207	C	332	303	5	0	0	0	[[136, 388]]	1.0	4y85	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8

Ligand: 499

Total number of chains: 3

Active chains: 3

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	4Y85A

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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
STE	MAP3K8	M3K8_HUMAN	4Y85A	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.449	13.707	BLAminus	-125.84, 169.57	64.84, 98.71	-111.77, 16.68	296.07, 91.66	-61.47, -26.58	na-na	na	7.574	Saltbr-na	2.805	HRD-in	-62.46, -46.04	78.32, -7.97	na-in-in	SNCaii	in-in	ActLoopNT-in	3.022	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-113.49, 144.17	APE9-dihe-na	115.1, 178.84	APE8-dihe-in	-97.8, 118.96	APE8-rot-in	303.98	APE67-dihe-in	-55.87, -36.44	-46.75, -46.09	APE12-dist-in	9.802	APE11-dist-in	11.436	APE10-dist-in	5.59	APE9-dist-in	3.585	None	None	None	XRAY	2.33	0.179	0.207	A	332	307	3	0	0	0	[[136, 388]]	1.0	4y85	Homo sapiens	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8
STE	MAP3K8	M3K8_HUMAN	4Y85B	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.5	13.662	BLAminus	-125.73, 169.75	64.0, 98.82	-111.42, 16.46	295.94, 92.79	-60.36, -27.43	na-na	na	7.477	Saltbr-na	2.771	HRD-in	-63.07, -45.87	78.49, -7.37	na-in-in	SNCaii	in-in	ActLoopNT-in	3.021	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-113.8, 144.13	APE9-dihe-na	114.25, 178.8	APE8-dihe-in	-97.63, 117.87	APE8-rot-in	304.63	APE67-dihe-in	-56.41, -36.16	-46.53, -45.15	APE12-dist-in	9.807	APE11-dist-in	11.421	APE10-dist-in	5.579	APE9-dist-in	3.591	None	None	None	XRAY	2.33	0.179	0.207	B	332	306	3	0	0	0	[[136, 388]]	1.0	4y85	Homo sapiens	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8
STE	MAP3K8	M3K8_HUMAN	4Y85C	P41279	73	390	467.0	499:401	Type1	Active	DFGin	6.481	13.684	BLAminus	-126.2, 169.22	64.27, 99.76	-112.85, 16.66	296.43, 92.51	-60.53, -27.85	na-na	na	7.595	Saltbr-na	2.776	HRD-in	-62.99, -45.6	77.82, -6.53	na-in-in	SNCaii	in-in	ActLoopNT-in	3.009	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-114.65, 144.47	APE9-dihe-na	114.68, 178.91	APE8-dihe-in	-96.47, 118.22	APE8-rot-in	303.78	APE67-dihe-in	-57.1, -35.93	-46.75, -44.73	APE12-dist-in	9.812	APE11-dist-in	11.348	APE10-dist-in	5.532	APE9-dist-in	3.587	None	None	None	XRAY	2.33	0.179	0.207	C	332	303	5	0	0	0	[[136, 388]]	1.0	4y85	Homo sapiens	STE_MAP3K8_HUMAN	STE	9.9e-75	257.3	7	256	250	269	270	271	273	275	167	178	182	250	252	251	253	309	297	292	291	290	289	288	287	286	208	Mitogen-activated protein kinase kinase kinase 8

Ligand: 499

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