KinCore

Ligand: 3G5

Total number of chains: 3

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	4UB7A

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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	4UB7A	P68400	2	335	391.0	3G5:401	Type1	Active	DFGin	7.4695	16.5866	BLAminus	-119.66, -177.24	53.95, 77.2	-93.74, 24.92	296.85, 79.48	-70.03, -20.58	in-in	in	9.9734	Saltbr-in	2.9449	HRD-in	-76.83, -47.95	68.34, 11.52	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8895	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-128.34, 165.11	APE9-dihe-na	65.1, 163.25	APE8-dihe-in	-83.05, 151.66	APE8-rot-in	301.97	APE67-dihe-in	-68.44, -19.63	-48.31, -44.46	APE12-dist-in	12.6691	APE11-dist-in	10.2312	APE10-dist-in	6.2347	APE9-dist-in	3.4616	None	None	None	XRAY	2.1	0.179	0.219	A	335.0	334.0	0	27	27	0	[[39, 324]]	1.0	4ub7	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	4UBAA	P68400	2	334	391.0	3G5:401	Type1	Inactive	DFGin	7.6735	16.3172	BLAminus	-119.5, 177.57	56.07, 87.21	-107.8, 27.57	302.43, 79.47	-71.66, -14.73	in-in	in	9.5428	Saltbr-in	2.7766	HRD-in	-69.16, -45.86	63.42, 19.07	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0299	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-138.83, 164.26	APE9-dihe-na	67.53, 157.73	APE8-dihe-in	-66.97, 147.09	APE8-rot-out	173.29	APE67-dihe-in	-73.24, -15.79	-48.43, -42.29	APE12-dist-in	12.564	APE11-dist-in	10.0179	APE10-dist-in	5.992	APE9-dist-in	3.2981	None	None	None	XRAY	2.995	0.19	0.239	A	335.0	333.0	0	27	27	0	[[39, 324]]	1.0	4uba	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	4UBAB	P68400	2	334	391.0	3G5:401	Type1	Inactive	DFGin	7.5829	16.3686	BLAminus	-119.13, 178.04	56.15, 86.94	-107.65, 28.21	302.39, 79.8	-71.97, -14.68	in-in	in	9.6578	Saltbr-in	2.6009	HRD-in	-68.47, -45.99	63.23, 18.5	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0093	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-137.53, 165.04	APE9-dihe-na	67.86, 159.53	APE8-dihe-in	-65.33, 147.6	APE8-rot-out	172.94	APE67-dihe-in	-73.85, -14.25	-48.87, -42.77	APE12-dist-in	12.7856	APE11-dist-in	10.4533	APE10-dist-in	6.2185	APE9-dist-in	3.4945	None	None	None	XRAY	2.995	0.19	0.239	B	335.0	333.0	0	27	27	0	[[39, 324]]	1.0	4uba	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha

Ligand: 3G5

Total number of chains: 3

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	4UB7A

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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	4UB7A	P68400	2	335	391.0	3G5:401	Type1	Active	DFGin	7.4695	16.5866	BLAminus	-119.66, -177.24	53.95, 77.2	-93.74, 24.92	296.85, 79.48	-70.03, -20.58	in-in	in	9.9734	Saltbr-in	2.9449	HRD-in	-76.83, -47.95	68.34, 11.52	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8895	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-128.34, 165.11	APE9-dihe-na	65.1, 163.25	APE8-dihe-in	-83.05, 151.66	APE8-rot-in	301.97	APE67-dihe-in	-68.44, -19.63	-48.31, -44.46	APE12-dist-in	12.6691	APE11-dist-in	10.2312	APE10-dist-in	6.2347	APE9-dist-in	3.4616	None	None	None	XRAY	2.1	0.179	0.219	A	335.0	334.0	0	27	27	0	[[39, 324]]	1.0	4ub7	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	4UBAA	P68400	2	334	391.0	3G5:401	Type1	Inactive	DFGin	7.6735	16.3172	BLAminus	-119.5, 177.57	56.07, 87.21	-107.8, 27.57	302.43, 79.47	-71.66, -14.73	in-in	in	9.5428	Saltbr-in	2.7766	HRD-in	-69.16, -45.86	63.42, 19.07	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0299	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-138.83, 164.26	APE9-dihe-na	67.53, 157.73	APE8-dihe-in	-66.97, 147.09	APE8-rot-out	173.29	APE67-dihe-in	-73.24, -15.79	-48.43, -42.29	APE12-dist-in	12.564	APE11-dist-in	10.0179	APE10-dist-in	5.992	APE9-dist-in	3.2981	None	None	None	XRAY	2.995	0.19	0.239	A	335.0	333.0	0	27	27	0	[[39, 324]]	1.0	4uba	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
CMGC	CSNK2A1	CSK21_HUMAN	4UBAB	P68400	2	334	391.0	3G5:401	Type1	Inactive	DFGin	7.5829	16.3686	BLAminus	-119.13, 178.04	56.15, 86.94	-107.65, 28.21	302.39, 79.8	-71.97, -14.68	in-in	in	9.6578	Saltbr-in	2.6009	HRD-in	-68.47, -45.99	63.23, 18.5	in-in-out	SNCiio	in-out	ActLoopNT-in	3.0093	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-137.53, 165.04	APE9-dihe-na	67.86, 159.53	APE8-dihe-in	-65.33, 147.6	APE8-rot-out	172.94	APE67-dihe-in	-73.85, -14.25	-48.87, -42.77	APE12-dist-in	12.7856	APE11-dist-in	10.4533	APE10-dist-in	6.2185	APE9-dist-in	3.4945	None	None	None	XRAY	2.995	0.19	0.239	B	335.0	333.0	0	27	27	0	[[39, 324]]	1.0	4uba	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	1.3e-69	240.6	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha

Ligand: 3G5

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