KinCore

Ligand: WTI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	2WTIA

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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
CAMK	CHEK2	CHK2_HUMAN	2WTIA	O96017	210	512	543.0	WTI:1513	Type1	Inactive	DFGin	6.8035	14.4413	BLAminus	-139.27, 171.02	71.57, 81.35	-101.15, 19.03	289.19, 81.34	-57.41, -38.09	in-in	in	9.2929	Saltbr-in	2.7818	HRD-in	-65.33, -55.65	78.76, -5.44	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8903	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-75.65, 126.85	APE9-dihe-na	95.81, 162.84	APE8-dihe-in	-79.24, 139.59	APE8-rot-out	183.86	APE67-dihe-in	-45.66, -43.39	-86.32, 25.78	APE12-dist-out	25.5709	APE11-dist-out	27.4276	APE10-dist-out	29.631	APE9-dist-out	33.4469	None	None	None	XRAY	2.5	0.197	0.243	A	329.0	286.0	17	27	26	1	[[220, 486]]	1.0	2wti	CAMK_CHEK2_HUMAN	CAMK	2.1e-85	292.1	1.0	256.0	256.0	367	368	369	371	373	249	273	277	344	346	345	347.0	409	394	389	388	387	386	385	384	383	302	Serine/threonine-protein kinase Chk2

Ligand: WTI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	2WTIA

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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
CAMK	CHEK2	CHK2_HUMAN	2WTIA	O96017	210	512	543.0	WTI:1513	Type1	Inactive	DFGin	6.8035	14.4413	BLAminus	-139.27, 171.02	71.57, 81.35	-101.15, 19.03	289.19, 81.34	-57.41, -38.09	in-in	in	9.2929	Saltbr-in	2.7818	HRD-in	-65.33, -55.65	78.76, -5.44	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8903	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-75.65, 126.85	APE9-dihe-na	95.81, 162.84	APE8-dihe-in	-79.24, 139.59	APE8-rot-out	183.86	APE67-dihe-in	-45.66, -43.39	-86.32, 25.78	APE12-dist-out	25.5709	APE11-dist-out	27.4276	APE10-dist-out	29.631	APE9-dist-out	33.4469	None	None	None	XRAY	2.5	0.197	0.243	A	329.0	286.0	17	27	26	1	[[220, 486]]	1.0	2wti	Homo sapiens	CAMK_CHEK2_HUMAN	CAMK	2.1e-85	292.1	1.0	256.0	256.0	367	368	369	371	373	249	273	277	344	346	345	347.0	409	394	389	388	387	386	385	384	383	302	Serine/threonine-protein kinase Chk2

Ligand: WTI

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