KinCore

Ligand: U9F

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%	7UMBC

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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	7UMBC	Q02750	41	381	393.0	ANP:401,U9F:402	ATPlike,Type3	Inactive	DFGin	6.169	13.7668	BLBplus	-162.24, 171.11	70.21, 49.7	-113.95, 160.88	44.65, 94.08	-79.06, 81.13	out-out	out	15.5589	Saltbr-out	15.2725	HRD-in	-66.12, -48.09	76.83, -9.86	out-out-out	SNCooo	out-out	ActLoopNT-out	9.5911	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_oooo	APE10-dihe-na	-127.94, 139.36	APE9-dihe-na	-138.86, -160.81	APE8-dihe-out	-82.2, -18.64	APE8-rot-out	50.9	APE67-dihe-out	-106.39, 139.13	-104.8, 110.61	APE12-dist-out	16.6992	APE11-dist-out	19.6656	APE10-dist-out	21.5701	APE9-dist-out	14.915	None	None	None	XRAY	3.231	0.231	0.268	C	384.0	303.0	38	26	26	0	[[68, 361]]	1.0	7umb	STE_MAP2K1_HUMAN	STE	2.3e-97	331.4	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: U9F

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%	7UMBC

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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	7UMBC	Q02750	41	381	393.0	ANP:401,U9F:402	ATPlike,Type3	Inactive	DFGin	6.169	13.7668	BLBplus	-162.24, 171.11	70.21, 49.7	-113.95, 160.88	44.65, 94.08	-79.06, 81.13	out-out	out	15.5589	Saltbr-out	15.2725	HRD-in	-66.12, -48.09	76.83, -9.86	out-out-out	SNCooo	out-out	ActLoopNT-out	9.5911	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_oooo	APE10-dihe-na	-127.94, 139.36	APE9-dihe-na	-138.86, -160.81	APE8-dihe-out	-82.2, -18.64	APE8-rot-out	50.9	APE67-dihe-out	-106.39, 139.13	-104.8, 110.61	APE12-dist-out	16.6992	APE11-dist-out	19.6656	APE10-dist-out	21.5701	APE9-dist-out	14.915	None	None	None	XRAY	3.231	0.231	0.268	C	384.0	303.0	38	26	26	0	[[68, 361]]	1.0	7umb	Homo sapiens	STE_MAP2K1_HUMAN	STE	2.3e-97	331.4	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: U9F

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