KinCore

Ligand: 13L

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%	4HCUA

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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	ITK	ITK_HUMAN	4HCUA	Q08881	356	618	620.0	13L:701	Type1	Inactive	DFGin	6.484	15.2164	BLBplus	-122.04, 165.04	71.22, 16.71	-57.18, 130.79	39.32, 95.0	73.43, -2.82	out-out	out	15.7902	Saltbr-out	17.9986	HRD-in	-67.74, -56.29	87.8, -21.62	out-out-out	SNCooo	out-out	ActLoopNT-out	7.8004	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-107.12, 8.58	APE9-dihe-in	-67.8, 136.48	APE8-dihe-in	-77.15, 62.05	APE8-rot-na	28.78	APE67-dihe-in	-64.33, -16.67	-57.63, -35.53	APE12-dist-na	16.7816	APE11-dist-na	19.1772	APE10-dist-na	14.3901	APE9-dist-out	8.8665	K596R	None	None	XRAY	1.43	0.17	0.191	A	269.0	263.0	0	29	29	0	[[363, 614]]	1.0	4hcu	TYR_ITK_HUMAN	TYR	1.2e-92	315.8	1.0	260.0	260.0	499	500	501	503	505	391	406	410	479	481	480	482.0	540	528	523	522	521	520	519	518	517	436	Tyrosine-protein kinase ITK/TSK

Ligand: 13L

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%	4HCUA

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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	ITK	ITK_HUMAN	4HCUA	Q08881	356	618	620.0	13L:701	Type1	Inactive	DFGin	6.484	15.2164	BLBplus	-122.04, 165.04	71.22, 16.71	-57.18, 130.79	39.32, 95.0	73.43, -2.82	out-out	out	15.7902	Saltbr-out	17.9986	HRD-in	-67.74, -56.29	87.8, -21.62	out-out-out	SNCooo	out-out	ActLoopNT-out	7.8004	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-107.12, 8.58	APE9-dihe-in	-67.8, 136.48	APE8-dihe-in	-77.15, 62.05	APE8-rot-na	28.78	APE67-dihe-in	-64.33, -16.67	-57.63, -35.53	APE12-dist-na	16.7816	APE11-dist-na	19.1772	APE10-dist-na	14.3901	APE9-dist-out	8.8665	K596R	None	None	XRAY	1.43	0.17	0.191	A	269.0	263.0	0	29	29	0	[[363, 614]]	1.0	4hcu	Homo sapiens	TYR_ITK_HUMAN	TYR	1.2e-92	315.8	1.0	260.0	260.0	499	500	501	503	505	391	406	410	479	481	480	482.0	540	528	523	522	521	520	519	518	517	436	Tyrosine-protein kinase ITK/TSK

Ligand: 13L

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