KinCore

Ligand: MRA

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%	2P55A

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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	2P55A	Q02750	62	382	393.0	MRA:69000,ATP:69001	Type3,ATPlike	Inactive	DFGin	6.1626	13.3824	BLBplus	-134.23, -173.95	50.87, 43.67	-95.4, 166.24	42.0, 89.87	-87.86, 76.42	out-out	out	15.2177	Saltbr-out	15.3456	HRD-in	-70.81, -55.41	89.6, -22.02	out-out-out	SNCooo	out-out	ActLoopNT-out	9.468	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_nnoo	APE10-dihe-na	999.0, -78.03	APE9-dihe-na	94.66, -135.55	APE8-dihe-out	-131.47, -8.61	APE8-rot-out	200.5	APE67-dihe-out	-121.47, 132.61	-102.76, 124.64	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	20.1744	APE9-dist-out	13.9789	None	None	None	XRAY	2.8	0.228	0.301	A	333.0	288.0	33	26	23	3	[[68, 361]]	1.0	2p55	STE_MAP2K1_HUMAN	STE	1.4e-97	332.1	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: MRA

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%	2P55A

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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	2P55A	Q02750	62	382	393.0	MRA:69000,ATP:69001	Type3,ATPlike	Inactive	DFGin	6.1626	13.3824	BLBplus	-134.23, -173.95	50.87, 43.67	-95.4, 166.24	42.0, 89.87	-87.86, 76.42	out-out	out	15.2177	Saltbr-out	15.3456	HRD-in	-70.81, -55.41	89.6, -22.02	out-out-out	SNCooo	out-out	ActLoopNT-out	9.468	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_nnoo	APE10-dihe-na	999.0, -78.03	APE9-dihe-na	94.66, -135.55	APE8-dihe-out	-131.47, -8.61	APE8-rot-out	200.5	APE67-dihe-out	-121.47, 132.61	-102.76, 124.64	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-out	20.1744	APE9-dist-out	13.9789	None	None	None	XRAY	2.8	0.228	0.301	A	333.0	288.0	33	26	23	3	[[68, 361]]	1.0	2p55	Homo sapiens	STE_MAP2K1_HUMAN	STE	1.4e-97	332.1	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: MRA

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