KinCore

Ligand: NHE

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	BBAminus	1	100.0%	6P7GB

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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
TKL	BRAF	BRAF_HUMAN	6P7GB	P15056	449	721	766.0	E7M:801,NHE:802	Type2,Allosteric	Inactive	DFGout	12.213	11.607	BBAminus	-161.83, -162.67	-128.78, 90.51	-86.35, -51.52	303.99, 97.12	26.26, 73.75	in-in	in	8.25	Saltbr-in	2.536	HRD-in	-62.65, -53.67	83.64, -15.67	in-out-out	SNCioo	out-out	ActLoopNT-out	21.235	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iooo	APE10-dihe-na	-80.82, -17.55	APE9-dihe-na	-132.56, -84.95	APE8-dihe-out	-42.28, -25.63	APE8-rot-in	319.56	APE67-dihe-in	-73.22, -25.37	-56.64, -24.48	APE12-dist-in	12.581	APE11-dist-out	14.229	APE10-dist-out	10.095	APE9-dist-out	10.776	I543A,I544S,I551K,Q562R,L588N,V600E,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G	None	None	XRAY	2.65	0.249	0.279	B	297	273	0	0	0	0	[[457, 716]]	1.0	6p7g	TKL_BRAF_HUMAN	TKL	5.8e-84	287.7	4	267	264	593	594	595	597	599	483	501	505	573	575	574	576	638	623	618	617	616	615	614	613	612	530	Serine/threonine-protein kinase B-raf

Ligand: NHE

Total number of chains: 2

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBminus	1	50.0%	3OROA
DFGout	BBAminus	1	50.0%	6P7GB

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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
TKL	BRAF	BRAF_HUMAN	6P7GB	P15056	449	721	766.0	E7M:801,NHE:802	Type2,Allosteric	Inactive	DFGout	12.213	11.607	BBAminus	-161.83, -162.67	-128.78, 90.51	-86.35, -51.52	303.99, 97.12	26.26, 73.75	in-in	in	8.25	Saltbr-in	2.536	HRD-in	-62.65, -53.67	83.64, -15.67	in-out-out	SNCioo	out-out	ActLoopNT-out	21.235	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iooo	APE10-dihe-na	-80.82, -17.55	APE9-dihe-na	-132.56, -84.95	APE8-dihe-out	-42.28, -25.63	APE8-rot-in	319.56	APE67-dihe-in	-73.22, -25.37	-56.64, -24.48	APE12-dist-in	12.581	APE11-dist-out	14.229	APE10-dist-out	10.095	APE9-dist-out	10.776	I543A,I544S,I551K,Q562R,L588N,V600E,K630S,F667E,Y673S,A688R,L706S,Q709R,S713E,L716E,S720E,P722S,K723G	None	None	XRAY	2.65	0.249	0.279	B	297	273	0	0	0	0	[[457, 716]]	1.0	6p7g	Homo sapiens	TKL_BRAF_HUMAN	TKL	5.8e-84	287.7	4	267	264	593	594	595	597	599	483	501	505	573	575	574	576	638	623	618	617	616	615	614	613	612	530	Serine/threonine-protein kinase B-raf
OTHER	PKNB	PKNB_MYCTU	3OROA	P9WI81	9	288	626.0	AGS:340,NHE:334	ATPlike,Allosteric	Inactive	DFGin	10.211	16.648	BLBminus	-142.42, 175.63	58.47, 51.52	-57.61, 135.34	282.11, 75.26	-78.81, -175.89	in-out	in	9.543	Saltbr-out	5.714	HRD-in	-71.12, -53.37	79.93, -22.3	out-out-out	SNCooo	out-out	ActLoopNT-out	9.38	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_oioo	APE10-dihe-na	-107.94, 121.64	APE9-dihe-na	-97.08, -109.8	APE8-dihe-out	-73.61, -18.41	APE8-rot-out	64.36	APE67-dihe-out	-62.49, -21.46	68.3, 11.35	APE12-dist-out	14.354	APE11-dist-in	10.229	APE10-dist-out	14.203	APE9-dist-out	11.379	L33D	None	None	XRAY	1.9	0.195	0.228	A	311	272	8	0	0	8	[[11, 273]]	1.0	3oro	Mycobacterium tuberculosis	OTHER_PKNB_MYCTU	CAMK	2.7e-46	164.0	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: NHE

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBminus	1	100.0%	3OROA

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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	PKNB	PKNB_MYCTU	3OROA	P9WI81	9	288	626.0	AGS:340,NHE:334	ATPlike,Allosteric	Inactive	DFGin	10.211	16.648	BLBminus	-142.42, 175.63	58.47, 51.52	-57.61, 135.34	282.11, 75.26	-78.81, -175.89	in-out	in	9.543	Saltbr-out	5.714	HRD-in	-71.12, -53.37	79.93, -22.3	out-out-out	SNCooo	out-out	ActLoopNT-out	9.38	ActLoopCT-out	nonTYR	APEdihe_aaooo	APEdist_oioo	APE10-dihe-na	-107.94, 121.64	APE9-dihe-na	-97.08, -109.8	APE8-dihe-out	-73.61, -18.41	APE8-rot-out	64.36	APE67-dihe-out	-62.49, -21.46	68.3, 11.35	APE12-dist-out	14.354	APE11-dist-in	10.229	APE10-dist-out	14.203	APE9-dist-out	11.379	L33D	None	None	XRAY	1.9	0.195	0.228	A	311	272	8	0	0	8	[[11, 273]]	1.0	3oro	Mycobacterium tuberculosis	OTHER_PKNB_MYCTU	CAMK	2.7e-46	164.0	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