KinCore

Ligand: M3A

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	None	1	100.0%	6OAVA

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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
TYR	JAK2-1	JAK2_HUMAN	6OAVA	O60674	537	808	1132.0	M3A:901	Type1	Pseudo	DFGin	7.1118	13.0392	None	-89.82, 175.57	-71.85, 155.92	-76.93, -12.28	28.1, 145.13	74.45, -170.6	in-na	in	9.8149	Saltbr-na	999.0	HRD-in	-81.92, -60.26	97.52, -13.09	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.6491	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-68.27, -33.28	APE9-dihe-out	-70.41, -15.65	APE8-dihe-out	-94.12, 2.48	APE8-rot-na	295.49	APE67-dihe-out	-103.53, 27.01	-62.67, 134.47	APE12-dist-na	9.9283	APE11-dist-na	11.4908	APE10-dist-na	16.0829	APE9-dist-out	12.7056	W659A,W777A,F794H	None	None	XRAY	1.939	0.202	0.236	A	289.0	272.0	0	24	24	0	[[545, 807], [849, 1125]]	2.0	6oav	TYR_JAK2-1_HUMAN	TYR	1.9e-64	223.4	2.0	260.0	259.0	698	699	700	702	704	581	597	601	670	672	671	673.0	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2

Ligand: M3A

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	None	1	100.0%	6OAVA

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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
TYR	JAK2-1	JAK2_HUMAN	6OAVA	O60674	537	808	1132.0	M3A:901	Type1	Pseudo	DFGin	7.1118	13.0392	None	-89.82, 175.57	-71.85, 155.92	-76.93, -12.28	28.1, 145.13	74.45, -170.6	in-na	in	9.8149	Saltbr-na	999.0	HRD-in	-81.92, -60.26	97.52, -13.09	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.6491	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-68.27, -33.28	APE9-dihe-out	-70.41, -15.65	APE8-dihe-out	-94.12, 2.48	APE8-rot-na	295.49	APE67-dihe-out	-103.53, 27.01	-62.67, 134.47	APE12-dist-na	9.9283	APE11-dist-na	11.4908	APE10-dist-na	16.0829	APE9-dist-out	12.7056	W659A,W777A,F794H	None	None	XRAY	1.939	0.202	0.236	A	289.0	272.0	0	24	24	0	[[545, 807], [849, 1125]]	2.0	6oav	Homo sapiens	TYR_JAK2-1_HUMAN	TYR	1.9e-64	223.4	2.0	260.0	259.0	698	699	700	702	704	581	597	601	670	672	671	673.0	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2

Ligand: M3A

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