KinCore

Ligand: 4W5

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBplus	1	100.0%	5BX0A

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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	MAP2K1	MP2K1_HUMAN	5BX0A	Q02750	39	382	393.0	4W5:4000	Type1	Inactive	DFGin	6.9984	13.7672	BLBplus	-136.8, 170.44	43.31, 54.65	-106.61, 136.84	50.08, 96.97	-61.42, 106.18	out-out	out	14.9264	Saltbr-out	13.5457	HRD-in	-68.32, -52.05	72.06, 2.25	out-out-out	SNCooo	out-out	ActLoopNT-out	10.0285	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	57.15, 101.55	APE9-dihe-na	-59.91, 145.17	APE8-dihe-in	-61.27, 132.45	APE8-rot-out	189.37	APE67-dihe-in	-64.93, -20.22	-94.27, 3.12	APE12-dist-out	16.3413	APE11-dist-out	15.576	APE10-dist-out	16.6316	APE9-dist-out	8.1509	None	None	None	XRAY	2.93	0.2	0.252	A	348.0	315.0	29	26	26	0	[[68, 361]]	1.0	5bx0	STE_MAP2K1_HUMAN	STE	1.6e-97	331.9	1.0	257.0	257.0	207	208	209	211	213	97	114	118	187	189	188	190.0	245	233	228	227	226	225	224	223	222	144	Dual specificity mitogen-activated protein kinase kinase 1

Ligand: 4W5

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBplus	1	100.0%	5BX0A

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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	MAP2K1	MP2K1_HUMAN	5BX0A	Q02750	39	382	393.0	4W5:4000	Type1	Inactive	DFGin	6.9984	13.7672	BLBplus	-136.8, 170.44	43.31, 54.65	-106.61, 136.84	50.08, 96.97	-61.42, 106.18	out-out	out	14.9264	Saltbr-out	13.5457	HRD-in	-68.32, -52.05	72.06, 2.25	out-out-out	SNCooo	out-out	ActLoopNT-out	10.0285	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	57.15, 101.55	APE9-dihe-na	-59.91, 145.17	APE8-dihe-in	-61.27, 132.45	APE8-rot-out	189.37	APE67-dihe-in	-64.93, -20.22	-94.27, 3.12	APE12-dist-out	16.3413	APE11-dist-out	15.576	APE10-dist-out	16.6316	APE9-dist-out	8.1509	None	None	None	XRAY	2.93	0.2	0.252	A	348.0	315.0	29	26	26	0	[[68, 361]]	1.0	5bx0	Homo sapiens	STE_MAP2K1_HUMAN	STE	1.6e-97	331.9	1.0	257.0	257.0	207	208	209	211	213	97	114	118	187	189	188	190.0	245	233	228	227	226	225	224	223	222	144	Dual specificity mitogen-activated protein kinase kinase 1

Ligand: 4W5

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