KinCore

Ligand: NY0

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	8AODA

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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
CMGC	MAPK1	MK01_HUMAN	8AODA	P28482	11	356	360.0	NY0:404,NYI:405	Type1,Allosteric	Inactive	DFGin	6.8231	16.0357	BLAminus	-131.17, -179.47	57.68, 82.31	-96.08, 20.12	286.18, 76.41	-64.6, -20.71	in-in	in	9.9784	Saltbr-in	3.1285	HRD-in	-70.94, -51.02	75.95, 2.66	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8057	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oiii	APE10-dihe-na	-95.18, -34.01	APE9-dihe-na	-67.78, 158.19	APE8-dihe-in	-55.04, 129.71	APE8-rot-in	310.11	APE67-dihe-in	-63.45, -16.67	-58.94, -47.88	APE12-dist-out	14.4183	APE11-dist-in	11.0901	APE10-dist-in	6.9955	APE9-dist-in	4.2756	None	None	CME161	XRAY	1.62	0.191	0.227	A	368.0	335.0	4	31	31	0	[[25, 313]]	1.0	8aod	CMGC_MAPK1_HUMAN	CMGC	9.9e-86	293.6	1.0	301.0	301.0	166	167	168	170	172	54	71	75	146	148	147	149.0	210	197	192	191	190	189	188	187	186	106	Mitogen-activated protein kinase 1

Ligand: NY0

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	8AODA

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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
CMGC	MAPK1	MK01_HUMAN	8AODA	P28482	11	356	360.0	NY0:404,NYI:405	Type1,Allosteric	Inactive	DFGin	6.8231	16.0357	BLAminus	-131.17, -179.47	57.68, 82.31	-96.08, 20.12	286.18, 76.41	-64.6, -20.71	in-in	in	9.9784	Saltbr-in	3.1285	HRD-in	-70.94, -51.02	75.95, 2.66	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8057	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oiii	APE10-dihe-na	-95.18, -34.01	APE9-dihe-na	-67.78, 158.19	APE8-dihe-in	-55.04, 129.71	APE8-rot-in	310.11	APE67-dihe-in	-63.45, -16.67	-58.94, -47.88	APE12-dist-out	14.4183	APE11-dist-in	11.0901	APE10-dist-in	6.9955	APE9-dist-in	4.2756	None	None	CME161	XRAY	1.62	0.191	0.227	A	368.0	335.0	4	31	31	0	[[25, 313]]	1.0	8aod	Homo sapiens	CMGC_MAPK1_HUMAN	CMGC	9.9e-86	293.6	1.0	301.0	301.0	166	167	168	170	172	54	71	75	146	148	147	149.0	210	197	192	191	190	189	188	187	186	106	Mitogen-activated protein kinase 1

Ligand: NY0

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