KinCore

Ligand: HAU

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%	4BDIA

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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	4BDIA	O96017	210	515	543.0	HAU:61516	Type1	Inactive	DFGin	6.8406	14.3562	BLAminus	-137.43, -178.59	62.59, 75.88	-93.64, 21.11	289.33, 82.1	-63.95, -34.38	in-none	in	9.3436	Saltbr-none	999.0	HRD-in	-71.64, -51.74	72.08, -2.17	none-in-out	SNCnio	in-out	ActLoopNT-in	2.8765	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-72.96, -19.96	APE9-dihe-na	-100.2, 177.47	APE8-dihe-in	-80.99, 134.81	APE8-rot-out	179.62	APE67-dihe-in	-45.43, -42.87	-86.02, 25.2	APE12-dist-out	25.2421	APE11-dist-out	27.3013	APE10-dist-out	29.4002	APE9-dist-out	32.537	None	None	None	XRAY	2.32	0.19	0.221	A	329.0	289.0	17	27	27	0	[[220, 486]]	1.0	4bdi	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: HAU

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%	4BDIA

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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	4BDIA	O96017	210	515	543.0	HAU:61516	Type1	Inactive	DFGin	6.8406	14.3562	BLAminus	-137.43, -178.59	62.59, 75.88	-93.64, 21.11	289.33, 82.1	-63.95, -34.38	in-none	in	9.3436	Saltbr-none	999.0	HRD-in	-71.64, -51.74	72.08, -2.17	none-in-out	SNCnio	in-out	ActLoopNT-in	2.8765	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-72.96, -19.96	APE9-dihe-na	-100.2, 177.47	APE8-dihe-in	-80.99, 134.81	APE8-rot-out	179.62	APE67-dihe-in	-45.43, -42.87	-86.02, 25.2	APE12-dist-out	25.2421	APE11-dist-out	27.3013	APE10-dist-out	29.4002	APE9-dist-out	32.537	None	None	None	XRAY	2.32	0.19	0.221	A	329.0	289.0	17	27	27	0	[[220, 486]]	1.0	4bdi	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: HAU

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