KinCore

Ligand: CJJ

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	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

Ligand: CJJ

Total number of chains: 5

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	5	100.0%	6B2QB

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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
OTHER	PKNA	PKNA_MYCTU	6B2QB	P9WI83	3	284	431.0	CJJ:300	Type1	Inactive	DFGin	5.909	14.673	BLAminus	-121.28, 169.3	56.85, 92.29	-106.5, 29.55	283.8, 82.59	-55.34, -48.22	in-in	in	8.19	Saltbr-in	2.818	HRD-in	-52.72, -43.25	68.96, -9.87	in-in-out	SNCiio	in-out	ActLoopNT-in	2.971	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_iioo	APE10-dihe-na	-59.31, -32.06	APE9-dihe-na	-54.33, -50.18	APE8-dihe-out	-73.19, -55.38	APE8-rot-out	60.43	APE67-dihe-in	-61.72, -25.64	-41.75, -46.27	APE12-dist-in	11.381	APE11-dist-in	13.264	APE10-dist-out	16.742	APE9-dist-out	9.791	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	B	317	267	15	0	0	8	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QC	P9WI83	3	284	431.0	CJJ:300	Type1	Inactive	DFGin	5.945	14.831	BLAminus	-126.64, 166.22	57.88, 88.84	-99.95, 28.64	280.46, 86.87	-54.88, -31.43	in-in	in	8.115	Saltbr-in	3.409	HRD-in	-53.92, -48.3	71.73, -6.15	in-in-out	SNCiio	in-out	ActLoopNT-in	2.812	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -61.46	APE8-dihe-out	-90.51, -39.37	APE8-rot-in	305.56	APE67-dihe-in	-60.7, -30.1	-58.1, -38.95	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.207	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	C	317	265	17	0	0	12	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QD	P9WI83	3	283	431.0	CJJ:300	Type1	Inactive	DFGin	6.21	15.108	BLAminus	-119.1, 171.22	54.47, 89.66	-105.36, 28.0	278.81, 83.93	-51.9, -37.73	in-in	in	7.846	Saltbr-in	2.914	HRD-in	-47.87, -45.9	70.03, -6.13	in-in-out	SNCiio	in-out	ActLoopNT-in	3.098	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_nioo	APE10-dihe-na	-68.39, -23.43	APE9-dihe-na	-51.56, -61.4	APE8-dihe-out	-72.43, -31.76	APE8-rot-out	182.82	APE67-dihe-in	-71.01, -20.92	-60.31, -29.44	APE12-dist-none	999.0	APE11-dist-in	12.649	APE10-dist-out	16.782	APE9-dist-out	9.873	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	D	317	260	21	0	0	12	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QA	P9WI83	3	284	431.0	CJJ:301,0BD:302	Type1,Allosteric	Inactive	DFGin	5.93	14.448	BLAminus	-138.75, 164.3	67.54, 87.18	-102.29, 28.78	290.06, 80.1	-58.62, -32.36	in-in	in	7.991	Saltbr-in	3.453	HRD-in	-55.02, -47.78	74.23, -13.87	in-in-out	SNCiio	in-out	ActLoopNT-in	2.78	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -56.25	APE8-dihe-out	-67.83, -48.34	APE8-rot-out	25.28	APE67-dihe-in	-65.53, -24.63	-34.13, -54.31	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.008	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	A	317	262	20	0	0	13	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNB	PKNB_MYCTU	6B2PA	P9WI81	4	278	626.0	CJJ:301	Type1	Inactive	DFGin	8.726	17.051	BLAminus	-119.91, 175.78	69.77, 40.25	-79.45, 106.08	274.42, 94.0	122.0, 999.0	in-in	in	8.485	Saltbr-in	2.99	HRD-in	-52.4, -46.06	72.0, -9.75	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aanoi	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, 107.38	APE8-rot-out	56.33	APE67-dihe-in	-63.85, -30.09	-114.07, -20.12	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	3.01	0.204	0.255	A	279	255	20	0	0	20	[[11, 273]]	1.0	6b2p	Mycobacterium tuberculosis	OTHER_PKNB_MYCTU	CAMK	5e-46	163.1	1	248	248	155	156	157	159	161	40	59	63	135	137	136	138	198	186	181	180	179	178	177	176	175	93	Serine/threonine-protein kinase PknB

Ligand: CJJ

Total number of chains: 5

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	5	100.0%	6B2QB

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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
OTHER	PKNA	PKNA_MYCTU	6B2QB	P9WI83	3	284	431.0	CJJ:300	Type1	Inactive	DFGin	5.909	14.673	BLAminus	-121.28, 169.3	56.85, 92.29	-106.5, 29.55	283.8, 82.59	-55.34, -48.22	in-in	in	8.19	Saltbr-in	2.818	HRD-in	-52.72, -43.25	68.96, -9.87	in-in-out	SNCiio	in-out	ActLoopNT-in	2.971	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_iioo	APE10-dihe-na	-59.31, -32.06	APE9-dihe-na	-54.33, -50.18	APE8-dihe-out	-73.19, -55.38	APE8-rot-out	60.43	APE67-dihe-in	-61.72, -25.64	-41.75, -46.27	APE12-dist-in	11.381	APE11-dist-in	13.264	APE10-dist-out	16.742	APE9-dist-out	9.791	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	B	317	267	15	0	0	8	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QC	P9WI83	3	284	431.0	CJJ:300	Type1	Inactive	DFGin	5.945	14.831	BLAminus	-126.64, 166.22	57.88, 88.84	-99.95, 28.64	280.46, 86.87	-54.88, -31.43	in-in	in	8.115	Saltbr-in	3.409	HRD-in	-53.92, -48.3	71.73, -6.15	in-in-out	SNCiio	in-out	ActLoopNT-in	2.812	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -61.46	APE8-dihe-out	-90.51, -39.37	APE8-rot-in	305.56	APE67-dihe-in	-60.7, -30.1	-58.1, -38.95	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.207	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	C	317	265	17	0	0	12	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QD	P9WI83	3	283	431.0	CJJ:300	Type1	Inactive	DFGin	6.21	15.108	BLAminus	-119.1, 171.22	54.47, 89.66	-105.36, 28.0	278.81, 83.93	-51.9, -37.73	in-in	in	7.846	Saltbr-in	2.914	HRD-in	-47.87, -45.9	70.03, -6.13	in-in-out	SNCiio	in-out	ActLoopNT-in	3.098	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_nioo	APE10-dihe-na	-68.39, -23.43	APE9-dihe-na	-51.56, -61.4	APE8-dihe-out	-72.43, -31.76	APE8-rot-out	182.82	APE67-dihe-in	-71.01, -20.92	-60.31, -29.44	APE12-dist-none	999.0	APE11-dist-in	12.649	APE10-dist-out	16.782	APE9-dist-out	9.873	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	D	317	260	21	0	0	12	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNA	PKNA_MYCTU	6B2QA	P9WI83	3	284	431.0	CJJ:301,0BD:302	Type1,Allosteric	Inactive	DFGin	5.93	14.448	BLAminus	-138.75, 164.3	67.54, 87.18	-102.29, 28.78	290.06, 80.1	-58.62, -32.36	in-in	in	7.991	Saltbr-in	3.453	HRD-in	-55.02, -47.78	74.23, -13.87	in-in-out	SNCiio	in-out	ActLoopNT-in	2.78	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -56.25	APE8-dihe-out	-67.83, -48.34	APE8-rot-out	25.28	APE67-dihe-in	-65.53, -24.63	-34.13, -54.31	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.008	None	TPO224	TPO224	XRAY	2.88	0.232	0.263	A	317	262	20	0	0	13	[[13, 265]]	1.0	6b2q	Mycobacterium tuberculosis	OTHER_PKNA_MYCTU	CAMK	4.2e-44	156.8	1	245	245	158	159	160	162	164	42	61	65	138	140	139	141	199	187	182	181	180	179	178	177	176	96	Serine/threonine-protein kinase PknA
OTHER	PKNB	PKNB_MYCTU	6B2PA	P9WI81	4	278	626.0	CJJ:301	Type1	Inactive	DFGin	8.726	17.051	BLAminus	-119.91, 175.78	69.77, 40.25	-79.45, 106.08	274.42, 94.0	122.0, 999.0	in-in	in	8.485	Saltbr-in	2.99	HRD-in	-52.4, -46.06	72.0, -9.75	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aanoi	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, 107.38	APE8-rot-out	56.33	APE67-dihe-in	-63.85, -30.09	-114.07, -20.12	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	3.01	0.204	0.255	A	279	255	20	0	0	20	[[11, 273]]	1.0	6b2p	Mycobacterium tuberculosis	OTHER_PKNB_MYCTU	CAMK	5e-46	163.1	1	248	248	155	156	157	159	161	40	59	63	135	137	136	138	198	186	181	180	179	178	177	176	175	93	Serine/threonine-protein kinase PknB