KinCore

Ligand: MJG

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%	3MJ2A

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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	3MJ2A	Q08881	357	615	620.0	MJG:1	Type1	Inactive	DFGin	5.6353	14.566	BLBplus	-129.73, 165.59	57.96, 29.14	-59.86, 130.89	36.54, 95.94	74.56, 1.89	out-out	out	15.1105	Saltbr-out	16.1446	HRD-in	-66.78, -53.43	86.15, -22.26	out-out-out	SNCooo	out-out	ActLoopNT-out	7.7434	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-103.95, 8.69	APE9-dihe-in	-65.75, 130.65	APE8-dihe-in	-71.52, 63.99	APE8-rot-na	27.29	APE67-dihe-in	-64.94, -20.79	-56.06, -33.73	APE12-dist-na	16.7617	APE11-dist-na	19.2905	APE10-dist-na	14.5721	APE9-dist-out	8.9381	C477S,E614A,E617A	None	None	XRAY	1.9	0.208	0.252	A	266.0	259.0	0	29	29	0	[[363, 614]]	1.0	3mj2	TYR_ITK_HUMAN	TYR	5e-93	317.1	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: MJG

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%	3MJ2A

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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	3MJ2A	Q08881	357	615	620.0	MJG:1	Type1	Inactive	DFGin	5.6353	14.566	BLBplus	-129.73, 165.59	57.96, 29.14	-59.86, 130.89	36.54, 95.94	74.56, 1.89	out-out	out	15.1105	Saltbr-out	16.1446	HRD-in	-66.78, -53.43	86.15, -22.26	out-out-out	SNCooo	out-out	ActLoopNT-out	7.7434	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-103.95, 8.69	APE9-dihe-in	-65.75, 130.65	APE8-dihe-in	-71.52, 63.99	APE8-rot-na	27.29	APE67-dihe-in	-64.94, -20.79	-56.06, -33.73	APE12-dist-na	16.7617	APE11-dist-na	19.2905	APE10-dist-na	14.5721	APE9-dist-out	8.9381	C477S,E614A,E617A	None	None	XRAY	1.9	0.208	0.252	A	266.0	259.0	0	29	29	0	[[363, 614]]	1.0	3mj2	Homo sapiens	TYR_ITK_HUMAN	TYR	5e-93	317.1	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: MJG

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