KinCore

Ligand: PQ8

Total number of chains: 2

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	6YUMAAA

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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
CMGC	CSNK2A1	CSK21_HUMAN	6YUMAAA	P68400	3	333	391.0	PQ8:404	Type1	Active	DFGin	7.578	16.483	BLAminus	-117.26, -179.45	62.82, 70.39	-92.49, 22.65	298.32, 85.03	-71.26, -18.87	in-in	in	9.651	Saltbr-in	2.884	HRD-in	-68.46, -54.32	70.36, 15.93	in-in-in	SNCiii	in-in	ActLoopNT-in	2.88	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-135.23, 160.21	APE9-dihe-na	74.04, 178.38	APE8-dihe-in	-96.71, 140.45	APE8-rot-in	311.56	APE67-dihe-in	-69.28, -16.21	-40.24, -53.69	APE12-dist-in	12.849	APE11-dist-in	10.63	APE10-dist-in	6.298	APE9-dist-in	3.475	None	None	None	XRAY	2.75	0.264	0.284	AAA	391	331	0	0	0	0	[[39, 324]]	1.0	6yum	CMGC_CSNK2A1_HUMAN	CMGC	2.2e-69	239.9	1	301	301	174	175	176	178	180	68	81	85	153	155	154	156	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	6YUMGGG	P68400	3	331	391.0	PQ8:404	Type1	Inactive	DFGin	7.579	16.34	BLAminus	-117.22, 178.74	61.33, 72.14	-91.73, 21.98	297.25, 84.87	-69.59, -19.92	in-out	in	9.528	Saltbr-out	3.685	HRD-in	-69.16, -53.93	70.39, 15.47	out-in-in	SNCoii	in-in	ActLoopNT-in	2.879	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-137.93, 170.6	APE9-dihe-na	56.1, 175.56	APE8-dihe-in	-104.32, 144.17	APE8-rot-in	299.27	APE67-dihe-in	-68.89, -16.56	-38.6, -55.61	APE12-dist-in	12.617	APE11-dist-in	10.042	APE10-dist-in	6.209	APE9-dist-in	3.078	None	None	None	XRAY	2.75	0.264	0.284	GGG	391	325	4	0	0	0	[[39, 324]]	1.0	6yum	CMGC_CSNK2A1_HUMAN	CMGC	2.2e-69	239.9	1	301	301	174	175	176	178	180	68	81	85	153	155	154	156	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha

Ligand: PQ8

Total number of chains: 2

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	6YUMAAA

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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
CMGC	CSNK2A1	CSK21_HUMAN	6YUMAAA	P68400	3	333	391.0	PQ8:404	Type1	Active	DFGin	7.578	16.483	BLAminus	-117.26, -179.45	62.82, 70.39	-92.49, 22.65	298.32, 85.03	-71.26, -18.87	in-in	in	9.651	Saltbr-in	2.884	HRD-in	-68.46, -54.32	70.36, 15.93	in-in-in	SNCiii	in-in	ActLoopNT-in	2.88	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-135.23, 160.21	APE9-dihe-na	74.04, 178.38	APE8-dihe-in	-96.71, 140.45	APE8-rot-in	311.56	APE67-dihe-in	-69.28, -16.21	-40.24, -53.69	APE12-dist-in	12.849	APE11-dist-in	10.63	APE10-dist-in	6.298	APE9-dist-in	3.475	None	None	None	XRAY	2.75	0.264	0.284	AAA	391	331	0	0	0	0	[[39, 324]]	1.0	6yum	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	2.2e-69	239.9	1	301	301	174	175	176	178	180	68	81	85	153	155	154	156	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	6YUMGGG	P68400	3	331	391.0	PQ8:404	Type1	Inactive	DFGin	7.579	16.34	BLAminus	-117.22, 178.74	61.33, 72.14	-91.73, 21.98	297.25, 84.87	-69.59, -19.92	in-out	in	9.528	Saltbr-out	3.685	HRD-in	-69.16, -53.93	70.39, 15.47	out-in-in	SNCoii	in-in	ActLoopNT-in	2.879	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-137.93, 170.6	APE9-dihe-na	56.1, 175.56	APE8-dihe-in	-104.32, 144.17	APE8-rot-in	299.27	APE67-dihe-in	-68.89, -16.56	-38.6, -55.61	APE12-dist-in	12.617	APE11-dist-in	10.042	APE10-dist-in	6.209	APE9-dist-in	3.078	None	None	None	XRAY	2.75	0.264	0.284	GGG	391	325	4	0	0	0	[[39, 324]]	1.0	6yum	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	2.2e-69	239.9	1	301	301	174	175	176	178	180	68	81	85	153	155	154	156	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha

Ligand: PQ8

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