KinCore

Ligand: 8EN

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	BBAminus	3	100.0%	5MZ3A

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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	MAPK14	MK14_HUMAN	5MZ3A	Q16539	4	353	360.0	8EN:401	Type2	Inactive	DFGout	12.324	10.073	BBAminus	-138.69, -176.72	-144.33, 92.3	-89.87, 8.58	281.81, 11.32	-64.84, 131.14	in-in	in	9.371	Saltbr-in	2.728	HRD-in	-65.21, -54.32	77.27, -16.15	in-out-out	SNCioo	out-out	ActLoopNT-out	15.76	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_oooo	APE10-dihe-na	-131.22, 136.32	APE9-dihe-na	-62.44, -24.76	APE8-dihe-out	-59.5, -22.25	APE8-rot-out	57.3	APE67-dihe-in	-63.85, -25.43	-113.93, -15.51	APE12-dist-out	19.835	APE11-dist-out	21.014	APE10-dist-out	15.394	APE9-dist-out	11.527	C162S	None	None	XRAY	2.15	0.166	0.197	A	369	350	0	0	0	0	[[24, 308]]	1.0	5mz3	CMGC_MAPK14_HUMAN	CMGC	1.7e-84	289.7	1	301	301	167	168	169	171	173	53	71	75	147	149	148	150	205	192	187	186	185	184	183	182	181	107	Mitogen-activated protein kinase 14
TKL	BRAF	BRAF_HUMAN	6B8UA	P15056	449	720	766.0	8EN:801	Type2	Inactive	DFGout	12.512	11.898	BBAminus	-161.83, -162.08	-129.43, 94.63	-82.19, -3.04	296.13, 79.0	-80.39, 164.52	in-in	in	8.689	Saltbr-in	2.829	HRD-in	-58.24, -54.19	79.37, -7.03	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -156.99	APE8-dihe-in	-124.8, 88.68	APE8-rot-out	60.47	APE67-dihe-in	-67.38, -25.35	-78.09, -12.24	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.404	None	None	None	XRAY	2.68	0.18	0.218	A	281	253	19	0	0	16	[[457, 716]]	1.0	6b8u	TKL_BRAF_HUMAN	TKL	7.9e-82	280.7	4	266	263	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
TKL	BRAF	BRAF_HUMAN	6B8UB	P15056	447	720	766.0	8EN:801	Type2	Inactive	DFGout	12.531	12.284	BBAminus	-160.02, -169.59	-125.27, 94.83	-82.88, 12.14	291.51, 88.01	57.91, 999.0	in-in	in	8.375	Saltbr-in	2.77	HRD-in	-59.3, -53.28	79.2, -6.72	in-none-none	SNCinn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	nonTYR	APEdihe_aanii	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, -20.81	APE8-rot-in	292.76	APE67-dihe-in	-67.06, -25.25	-64.08, -25.8	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.68	0.18	0.218	B	281	248	26	0	0	19	[[457, 716]]	1.0	6b8u	TKL_BRAF_HUMAN	TKL	7.9e-82	280.7	4	266	263	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: 8EN

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	BBAminus	3	100.0%	5MZ3A

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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	MAPK14	MK14_HUMAN	5MZ3A	Q16539	4	353	360.0	8EN:401	Type2	Inactive	DFGout	12.324	10.073	BBAminus	-138.69, -176.72	-144.33, 92.3	-89.87, 8.58	281.81, 11.32	-64.84, 131.14	in-in	in	9.371	Saltbr-in	2.728	HRD-in	-65.21, -54.32	77.27, -16.15	in-out-out	SNCioo	out-out	ActLoopNT-out	15.76	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_oooo	APE10-dihe-na	-131.22, 136.32	APE9-dihe-na	-62.44, -24.76	APE8-dihe-out	-59.5, -22.25	APE8-rot-out	57.3	APE67-dihe-in	-63.85, -25.43	-113.93, -15.51	APE12-dist-out	19.835	APE11-dist-out	21.014	APE10-dist-out	15.394	APE9-dist-out	11.527	C162S	None	None	XRAY	2.15	0.166	0.197	A	369	350	0	0	0	0	[[24, 308]]	1.0	5mz3	Homo sapiens	CMGC_MAPK14_HUMAN	CMGC	1.7e-84	289.7	1	301	301	167	168	169	171	173	53	71	75	147	149	148	150	205	192	187	186	185	184	183	182	181	107	Mitogen-activated protein kinase 14
TKL	BRAF	BRAF_HUMAN	6B8UA	P15056	449	720	766.0	8EN:801	Type2	Inactive	DFGout	12.512	11.898	BBAminus	-161.83, -162.08	-129.43, 94.63	-82.19, -3.04	296.13, 79.0	-80.39, 164.52	in-in	in	8.689	Saltbr-in	2.829	HRD-in	-58.24, -54.19	79.37, -7.03	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -156.99	APE8-dihe-in	-124.8, 88.68	APE8-rot-out	60.47	APE67-dihe-in	-67.38, -25.35	-78.09, -12.24	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.404	None	None	None	XRAY	2.68	0.18	0.218	A	281	253	19	0	0	16	[[457, 716]]	1.0	6b8u	Homo sapiens	TKL_BRAF_HUMAN	TKL	7.9e-82	280.7	4	266	263	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
TKL	BRAF	BRAF_HUMAN	6B8UB	P15056	447	720	766.0	8EN:801	Type2	Inactive	DFGout	12.531	12.284	BBAminus	-160.02, -169.59	-125.27, 94.83	-82.88, 12.14	291.51, 88.01	57.91, 999.0	in-in	in	8.375	Saltbr-in	2.77	HRD-in	-59.3, -53.28	79.2, -6.72	in-none-none	SNCinn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	nonTYR	APEdihe_aanii	APEdist_nnnn	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 999.0	APE8-dihe-none	999.0, -20.81	APE8-rot-in	292.76	APE67-dihe-in	-67.06, -25.25	-64.08, -25.8	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.68	0.18	0.218	B	281	248	26	0	0	19	[[457, 716]]	1.0	6b8u	Homo sapiens	TKL_BRAF_HUMAN	TKL	7.9e-82	280.7	4	266	263	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: 8EN

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