KinCore

Ligand: 1SU

Total number of chains: 2

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	BBAminus	2	100.0%	4KSPB

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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	4KSPA	P15056	448	722	766.0	1SU:60901	Type2	Inactive	DFGout	12.838	11.375	BBAminus	-149.86, -149.06	-154.88, 90.05	-92.69, 5.43	311.76, 133.96	-47.03, 999.0	in-in	in	8.4	Saltbr-in	2.992	HRD-in	-71.91, -41.9	72.24, -17.17	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 169.52	APE8-dihe-in	-109.46, 89.69	APE8-rot-in	258.16	APE67-dihe-in	-65.67, -26.43	-74.75, -36.09	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	8.845	None	None	None	XRAY	2.93	0.197	0.242	A	284	257	18	0	0	18	[[457, 716]]	1.0	4ksp	TKL_BRAF_HUMAN	TKL	8.2e-82	280.6	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	4KSPB	P15056	448	720	766.0	1SU:60901	Type2	Inactive	DFGout	12.257	11.846	BBAminus	-174.12, -155.73	-118.56, 108.74	-113.95, 66.59	308.83, 114.94	-51.82, -77.14	in-out	in	8.44	Saltbr-out	3.88	HRD-in	-64.99, -50.42	81.78, -18.05	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -170.14	APE8-dihe-in	-120.79, 103.17	APE8-rot-in	280.31	APE67-dihe-in	-69.23, -21.09	-88.21, -30.01	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.148	None	None	None	XRAY	2.93	0.197	0.242	B	284	256	17	0	0	17	[[457, 716]]	1.0	4ksp	TKL_BRAF_HUMAN	TKL	8.2e-82	280.6	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: 1SU

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	BBAminus	2	66.7%	4KSPB
DFGout	None	1	33.3%	9IX2A

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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	4KSPA	P15056	448	722	766.0	1SU:60901	Type2	Inactive	DFGout	12.838	11.375	BBAminus	-149.86, -149.06	-154.88, 90.05	-92.69, 5.43	311.76, 133.96	-47.03, 999.0	in-in	in	8.4	Saltbr-in	2.992	HRD-in	-71.91, -41.9	72.24, -17.17	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, 169.52	APE8-dihe-in	-109.46, 89.69	APE8-rot-in	258.16	APE67-dihe-in	-65.67, -26.43	-74.75, -36.09	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	8.845	None	None	None	XRAY	2.93	0.197	0.242	A	284	257	18	0	0	18	[[457, 716]]	1.0	4ksp	Homo sapiens	TKL_BRAF_HUMAN	TKL	8.2e-82	280.6	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	4KSPB	P15056	448	720	766.0	1SU:60901	Type2	Inactive	DFGout	12.257	11.846	BBAminus	-174.12, -155.73	-118.56, 108.74	-113.95, 66.59	308.83, 114.94	-51.82, -77.14	in-out	in	8.44	Saltbr-out	3.88	HRD-in	-64.99, -50.42	81.78, -18.05	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -170.14	APE8-dihe-in	-120.79, 103.17	APE8-rot-in	280.31	APE67-dihe-in	-69.23, -21.09	-88.21, -30.01	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	9.148	None	None	None	XRAY	2.93	0.197	0.242	B	284	256	17	0	0	17	[[457, 716]]	1.0	4ksp	Homo sapiens	TKL_BRAF_HUMAN	TKL	8.2e-82	280.6	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	RIPK3	RIPK3_MOUSE	9IX2A	Q9QZL0	15	311	486.0	1SU:401	Type2	Inactive	DFGout	13.607	10.072	None	-146.73, -176.51	-148.17, 113.74	-116.86, 999.0	317.74, 115.44	999.0, 999.0	in-none	in	7.899	Saltbr-none	999.0	HRD-in	-70.96, -52.24	73.86, -6.08	none-none-out	SNCnno	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, -168.68	APE8-rot-out	182.67	APE67-dihe-in	-67.86, -14.71	-70.15, -13.52	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.39	0.23	0.276	A	325	259	38	0	0	24	[[20, 290]]	1.0	9ix2	Mus musculus	TKL_RIPK3_MOUSE	TKL	5e-60	209.3	3	265	263	160	161	162	164	166	51	61	65	140	142	141	143	208	194	189	188	187	186	185	184	183	96	Receptor-interacting serine/threonine-protein kinase 3

Ligand: 1SU

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	None	1	100.0%	9IX2A

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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	RIPK3	RIPK3_MOUSE	9IX2A	Q9QZL0	15	311	486.0	1SU:401	Type2	Inactive	DFGout	13.607	10.072	None	-146.73, -176.51	-148.17, 113.74	-116.86, 999.0	317.74, 115.44	999.0, 999.0	in-none	in	7.899	Saltbr-none	999.0	HRD-in	-70.96, -52.24	73.86, -6.08	none-none-out	SNCnno	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, -168.68	APE8-rot-out	182.67	APE67-dihe-in	-67.86, -14.71	-70.15, -13.52	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.39	0.23	0.276	A	325	259	38	0	0	24	[[20, 290]]	1.0	9ix2	Mus musculus	TKL_RIPK3_MOUSE	TKL	5e-60	209.3	3	265	263	160	161	162	164	166	51	61	65	140	142	141	143	208	194	189	188	187	186	185	184	183	96	Receptor-interacting serine/threonine-protein kinase 3