KinCore

Ligand: 1Q3

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	1	100.0%	4K6ZA

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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	JAK1-2	JAK1_HUMAN	4K6ZA	P23458	865	1154	1154.0	1Q3:1201	Type1	Inactive	DFGin	6.3683	13.6285	ABAminus	-111.25, 5.81	-148.16, 138.39	-130.89, 30.06	299.5, 88.49	-54.29, -32.58	in-in	in	8.1614	Saltbr-in	2.9135	HRD-in	-64.09, -54.55	67.8, 5.15	in-in-out	SNCiio	in-out	ActLoopNT-in	2.82	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-119.94, 36.35	APE9-dihe-in	-67.0, 125.07	APE8-dihe-in	-75.83, 85.59	APE8-rot-na	25.89	APE67-dihe-in	-67.06, -19.07	-53.74, -42.35	APE12-dist-na	10.4253	APE11-dist-na	12.5827	APE10-dist-na	10.0067	APE9-dist-in	6.0159	None	PTR1034,PTR1035	PTR1034,PTR1035	XRAY	2.73	0.244	0.297	A	302.0	281.0	9	31	31	0	[[583, 847], [875, 1151]]	2.0	4k6z	TYR_JAK1-2_HUMAN	TYR	2.2e-87	298.6	2.0	259.0	258.0	1020	1021	1022	1024	1026	908	925	929	1000	1002	1001	1003.0	1063	1051	1046	1045	1044	1043	1042	1041	1040	957	Tyrosine-protein kinase JAK1

Ligand: 1Q3

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	1	100.0%	4K6ZA

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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	JAK1-2	JAK1_HUMAN	4K6ZA	P23458	865	1154	1154.0	1Q3:1201	Type1	Inactive	DFGin	6.3683	13.6285	ABAminus	-111.25, 5.81	-148.16, 138.39	-130.89, 30.06	299.5, 88.49	-54.29, -32.58	in-in	in	8.1614	Saltbr-in	2.9135	HRD-in	-64.09, -54.55	67.8, 5.15	in-in-out	SNCiio	in-out	ActLoopNT-in	2.82	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-119.94, 36.35	APE9-dihe-in	-67.0, 125.07	APE8-dihe-in	-75.83, 85.59	APE8-rot-na	25.89	APE67-dihe-in	-67.06, -19.07	-53.74, -42.35	APE12-dist-na	10.4253	APE11-dist-na	12.5827	APE10-dist-na	10.0067	APE9-dist-in	6.0159	None	PTR1034,PTR1035	PTR1034,PTR1035	XRAY	2.73	0.244	0.297	A	302.0	281.0	9	31	31	0	[[583, 847], [875, 1151]]	2.0	4k6z	Homo sapiens	TYR_JAK1-2_HUMAN	TYR	2.2e-87	298.6	2.0	259.0	258.0	1020	1021	1022	1024	1026	908	925	929	1000	1002	1001	1003.0	1063	1051	1046	1045	1044	1043	1042	1041	1040	957	Tyrosine-protein kinase JAK1

Ligand: 1Q3

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