KinCore

Ligand: F97

Total number of chains: 5

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	80.0%	7R9NA
DFGin	None	1	20.0%	6CQFA

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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	MAP4K1	M4K1_HUMAN	7R9NA	Q92918	3	293	833.0	F97:301	Type1	Inactive	DFGin	6.175	14.585	BLAminus	-146.44, -171.42	55.37, 74.43	-87.26, 17.26	286.52, 100.62	-61.54, -42.57	in-in	in	9.099	Saltbr-in	2.99	HRD-in	-72.69, -47.96	70.45, -0.15	in-out-out	SNCioo	out-out	ActLoopNT-out	6.369	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.78, -25.66	APE9-dihe-na	77.38, -176.25	APE8-dihe-in	-64.1, 139.12	APE8-rot-out	194.57	APE67-dihe-in	-67.3, -23.81	-101.42, -2.74	APE12-dist-out	19.377	APE11-dist-out	20.863	APE10-dist-out	21.738	APE9-dist-out	27.684	None	None	None	XRAY	1.5	0.167	0.191	A	297	291	0	0	0	0	[[17, 274]]	1.0	7r9n	STE_MAP4K1_HUMAN	STE	4.2e-92	314.0	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	7R9NB	Q92918	4	293	833.0	F97:301	Type1	Inactive	DFGin	6.266	15.321	BLAminus	-146.02, -177.22	55.93, 75.65	-90.22, 21.38	287.95, 88.23	-62.82, -41.47	in-out	in	9.759	Saltbr-out	4.102	HRD-in	-72.45, -53.71	75.68, -0.26	out-out-out	SNCooo	out-out	ActLoopNT-out	6.136	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.8, -25.67	APE9-dihe-na	74.93, -177.44	APE8-dihe-in	-63.0, 140.67	APE8-rot-out	196.08	APE67-dihe-in	-68.28, -21.9	-101.8, -0.97	APE12-dist-out	19.317	APE11-dist-out	20.926	APE10-dist-out	21.759	APE9-dist-out	27.601	None	None	None	XRAY	1.5	0.167	0.191	B	297	286	4	0	0	0	[[17, 274]]	1.0	7r9n	STE_MAP4K1_HUMAN	STE	4.2e-92	314.0	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9NC2A	Q92918	3	292	833.0	F97:301	Type1	Inactive	DFGin	6.169	14.56	BLAminus	-146.03, -172.66	54.61, 75.11	-87.07, 18.0	287.4, 99.86	-60.8, -42.16	in-in	in	9.077	Saltbr-in	3.084	HRD-in	-71.62, -49.35	69.24, 2.43	in-out-out	SNCioo	out-out	ActLoopNT-out	6.365	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.88, -25.86	APE9-dihe-na	79.92, -176.93	APE8-dihe-in	-63.28, 137.33	APE8-rot-out	195.9	APE67-dihe-in	-69.31, -23.4	-99.38, -2.77	APE12-dist-out	19.365	APE11-dist-out	20.869	APE10-dist-out	21.697	APE9-dist-out	27.663	T165E,S171E	None	None	XRAY	1.5	0.159	0.182	A	311	290	0	0	0	0	[[17, 274]]	1.0	9nc2	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9NC2B	Q92918	4	293	833.0	F97:301	Type1	Inactive	DFGin	6.219	15.322	BLAminus	-146.56, -178.89	56.97, 76.11	-90.84, 22.27	287.71, 91.06	-63.05, -41.66	in-out	in	9.74	Saltbr-out	4.08	HRD-in	-71.95, -49.68	67.73, 5.0	out-out-out	SNCooo	out-out	ActLoopNT-out	6.107	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-65.85, -26.59	APE9-dihe-na	76.68, -178.01	APE8-dihe-in	-63.02, 140.61	APE8-rot-out	197.6	APE67-dihe-in	-68.97, -20.58	-101.56, -1.68	APE12-dist-out	19.288	APE11-dist-out	20.819	APE10-dist-out	21.719	APE9-dist-out	27.484	T165E,S171E	None	None	XRAY	1.5	0.159	0.182	B	311	283	7	0	0	0	[[17, 274]]	1.0	9nc2	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	6CQFA	Q92918	6	293	833.0	F97:301	Type1	Inactive	DFGin	4.938	15.018	None	-68.84, 171.73	-65.96, 157.38	-148.76, 145.95	51.62, 92.75	82.89, -6.34	out-out	out	12.948	Saltbr-out	11.471	HRD-in	-70.81, -45.95	79.09, -18.39	out-out-out	SNCooo	out-out	ActLoopNT-out	10.287	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	52.73, 67.51	APE9-dihe-na	130.19, -174.52	APE8-dihe-in	-127.23, 115.01	APE8-rot-in	316.68	APE67-dihe-in	-61.16, -24.43	-41.69, -51.15	APE12-dist-out	15.318	APE11-dist-out	16.648	APE10-dist-out	20.688	APE9-dist-out	21.386	None	None	None	XRAY	2.246	0.21	0.255	A	297	282	6	0	0	6	[[17, 274]]	1.0	6cqf	STE_MAP4K1_HUMAN	STE	4e-92	314.1	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: F97

Total number of chains: 5

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	80.0%	7R9NA
DFGin	None	1	20.0%	6CQFA

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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	MAP4K1	M4K1_HUMAN	7R9NA	Q92918	3	293	833.0	F97:301	Type1	Inactive	DFGin	6.175	14.585	BLAminus	-146.44, -171.42	55.37, 74.43	-87.26, 17.26	286.52, 100.62	-61.54, -42.57	in-in	in	9.099	Saltbr-in	2.99	HRD-in	-72.69, -47.96	70.45, -0.15	in-out-out	SNCioo	out-out	ActLoopNT-out	6.369	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.78, -25.66	APE9-dihe-na	77.38, -176.25	APE8-dihe-in	-64.1, 139.12	APE8-rot-out	194.57	APE67-dihe-in	-67.3, -23.81	-101.42, -2.74	APE12-dist-out	19.377	APE11-dist-out	20.863	APE10-dist-out	21.738	APE9-dist-out	27.684	None	None	None	XRAY	1.5	0.167	0.191	A	297	291	0	0	0	0	[[17, 274]]	1.0	7r9n	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.2e-92	314.0	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	7R9NB	Q92918	4	293	833.0	F97:301	Type1	Inactive	DFGin	6.266	15.321	BLAminus	-146.02, -177.22	55.93, 75.65	-90.22, 21.38	287.95, 88.23	-62.82, -41.47	in-out	in	9.759	Saltbr-out	4.102	HRD-in	-72.45, -53.71	75.68, -0.26	out-out-out	SNCooo	out-out	ActLoopNT-out	6.136	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.8, -25.67	APE9-dihe-na	74.93, -177.44	APE8-dihe-in	-63.0, 140.67	APE8-rot-out	196.08	APE67-dihe-in	-68.28, -21.9	-101.8, -0.97	APE12-dist-out	19.317	APE11-dist-out	20.926	APE10-dist-out	21.759	APE9-dist-out	27.601	None	None	None	XRAY	1.5	0.167	0.191	B	297	286	4	0	0	0	[[17, 274]]	1.0	7r9n	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.2e-92	314.0	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9NC2A	Q92918	3	292	833.0	F97:301	Type1	Inactive	DFGin	6.169	14.56	BLAminus	-146.03, -172.66	54.61, 75.11	-87.07, 18.0	287.4, 99.86	-60.8, -42.16	in-in	in	9.077	Saltbr-in	3.084	HRD-in	-71.62, -49.35	69.24, 2.43	in-out-out	SNCioo	out-out	ActLoopNT-out	6.365	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-67.88, -25.86	APE9-dihe-na	79.92, -176.93	APE8-dihe-in	-63.28, 137.33	APE8-rot-out	195.9	APE67-dihe-in	-69.31, -23.4	-99.38, -2.77	APE12-dist-out	19.365	APE11-dist-out	20.869	APE10-dist-out	21.697	APE9-dist-out	27.663	T165E,S171E	None	None	XRAY	1.5	0.159	0.182	A	311	290	0	0	0	0	[[17, 274]]	1.0	9nc2	Homo sapiens	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9NC2B	Q92918	4	293	833.0	F97:301	Type1	Inactive	DFGin	6.219	15.322	BLAminus	-146.56, -178.89	56.97, 76.11	-90.84, 22.27	287.71, 91.06	-63.05, -41.66	in-out	in	9.74	Saltbr-out	4.08	HRD-in	-71.95, -49.68	67.73, 5.0	out-out-out	SNCooo	out-out	ActLoopNT-out	6.107	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-65.85, -26.59	APE9-dihe-na	76.68, -178.01	APE8-dihe-in	-63.02, 140.61	APE8-rot-out	197.6	APE67-dihe-in	-68.97, -20.58	-101.56, -1.68	APE12-dist-out	19.288	APE11-dist-out	20.819	APE10-dist-out	21.719	APE9-dist-out	27.484	T165E,S171E	None	None	XRAY	1.5	0.159	0.182	B	311	283	7	0	0	0	[[17, 274]]	1.0	9nc2	Homo sapiens	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	6CQFA	Q92918	6	293	833.0	F97:301	Type1	Inactive	DFGin	4.938	15.018	None	-68.84, 171.73	-65.96, 157.38	-148.76, 145.95	51.62, 92.75	82.89, -6.34	out-out	out	12.948	Saltbr-out	11.471	HRD-in	-70.81, -45.95	79.09, -18.39	out-out-out	SNCooo	out-out	ActLoopNT-out	10.287	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	52.73, 67.51	APE9-dihe-na	130.19, -174.52	APE8-dihe-in	-127.23, 115.01	APE8-rot-in	316.68	APE67-dihe-in	-61.16, -24.43	-41.69, -51.15	APE12-dist-out	15.318	APE11-dist-out	16.648	APE10-dist-out	20.688	APE9-dist-out	21.386	None	None	None	XRAY	2.246	0.21	0.255	A	297	282	6	0	0	6	[[17, 274]]	1.0	6cqf	Homo sapiens	STE_MAP4K1_HUMAN	STE	4e-92	314.1	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: F97

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