KinCore

Ligand: VJK (Decernotinib)

Total number of chains: 1

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	4YTIA

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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	JAK2-2	JAK2_HUMAN	4YTIA	O60674	842	1130	1132.0	VJK:4000	Type1	Active	DFGin	6.4527	14.0416	BLAminus	-111.73, 173.97	45.15, 104.18	-106.31, 17.15	289.25, 83.82	-59.01, -26.24	in-in	in	8.2965	Saltbr-in	2.8916	HRD-in	-56.28, -51.06	69.78, -6.88	in-in-in	SNCiii	in-in	ActLoopNT-in	2.7866	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-71.56, 124.89	APE9-dihe-in	-117.8, 129.73	APE8-dihe-in	-82.47, 72.1	APE8-rot-na	31.97	APE67-dihe-in	-75.31, -3.93	-52.08, -34.26	APE12-dist-na	10.9806	APE11-dist-na	9.8384	APE10-dist-na	10.1877	APE9-dist-in	7.2423	None	PTR1007,PTR1008	PTR1007,PTR1008	XRAY	2.52	0.208	0.217	A	296.0	286.0	3	31	31	0	[[545, 807], [849, 1125]]	2.0	4yti	TYR_JAK2-2_HUMAN	TYR	2.5e-87	298.4	1.0	260.0	260.0	993	994	995	997	999	882	898	902	973	975	974	976.0	1036	1024	1019	1018	1017	1016	1015	1014	1013	930	Tyrosine-protein kinase JAK2

Ligand: VJK (Decernotinib)

Total number of chains: 1

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	4YTIA

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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	JAK2-2	JAK2_HUMAN	4YTIA	O60674	842	1130	1132.0	VJK:4000	Type1	Active	DFGin	6.4527	14.0416	BLAminus	-111.73, 173.97	45.15, 104.18	-106.31, 17.15	289.25, 83.82	-59.01, -26.24	in-in	in	8.2965	Saltbr-in	2.8916	HRD-in	-56.28, -51.06	69.78, -6.88	in-in-in	SNCiii	in-in	ActLoopNT-in	2.7866	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-71.56, 124.89	APE9-dihe-in	-117.8, 129.73	APE8-dihe-in	-82.47, 72.1	APE8-rot-na	31.97	APE67-dihe-in	-75.31, -3.93	-52.08, -34.26	APE12-dist-na	10.9806	APE11-dist-na	9.8384	APE10-dist-na	10.1877	APE9-dist-in	7.2423	None	PTR1007,PTR1008	PTR1007,PTR1008	XRAY	2.52	0.208	0.217	A	296.0	286.0	3	31	31	0	[[545, 807], [849, 1125]]	2.0	4yti	Homo sapiens	TYR_JAK2-2_HUMAN	TYR	2.5e-87	298.4	1.0	260.0	260.0	993	994	995	997	999	882	898	902	973	975	974	976.0	1036	1024	1019	1018	1017	1016	1015	1014	1013	930	Tyrosine-protein kinase JAK2

Ligand: VJK (Decernotinib)

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