KinCore

Ligand: R73

Total number of chains: 4

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	8BR5DDD

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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	IRAK4	IRAK4_HUMAN	8BR5AAA	Q9NWZ3	163	459	460.0	R73:501	Type1	Inactive	DFGin	6.8909	13.5487	BLAminus	-135.64, 166.52	72.95, 87.11	-114.61, 20.95	314.97, 96.05	-63.79, -34.13	in-out	in	8.5773	Saltbr-out	5.1263	HRD-in	-65.01, -58.54	82.12, 4.04	out-in-in	SNCoii	in-in	ActLoopNT-in	2.6426	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.82, 159.99	APE9-dihe-na	128.75, -171.24	APE8-dihe-in	-115.19, 111.48	APE8-rot-in	311.1	APE67-dihe-in	-62.63, -23.51	-40.08, -50.26	APE12-dist-in	9.8978	APE11-dist-in	11.8187	APE10-dist-in	6.2927	APE9-dist-in	3.5113	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	AAA	299.0	285.0	12	30	26	4	[[183, 456]]	1.0	8br5	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5BBB	Q9NWZ3	162	459	460.0	R73:501	Type1	Inactive	DFGin	6.8575	13.7617	BLAminus	-136.08, 166.61	73.3, 87.27	-114.6, 19.85	314.86, 95.64	-65.31, -30.39	in-out	in	8.5226	Saltbr-out	3.7294	HRD-in	-65.19, -58.29	82.32, 3.9	out-in-in	SNCoii	in-in	ActLoopNT-in	3.1133	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-120.6, 159.09	APE9-dihe-na	128.61, -173.24	APE8-dihe-in	-115.27, 111.19	APE8-rot-in	312.87	APE67-dihe-in	-62.24, -23.3	-41.16, -49.65	APE12-dist-in	10.2149	APE11-dist-in	11.8096	APE10-dist-in	6.2677	APE9-dist-in	3.5494	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	BBB	299.0	286.0	12	30	25	5	[[183, 456]]	1.0	8br5	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5CCC	Q9NWZ3	163	459	460.0	R73:501	Type1	Inactive	DFGin	6.708	13.7926	BLAminus	-136.19, 166.86	72.98, 86.7	-114.08, 20.57	315.82, 89.7	-62.71, -31.97	in-out	in	8.6814	Saltbr-out	3.7563	HRD-in	-65.25, -58.07	82.96, 3.39	out-in-in	SNCoii	in-in	ActLoopNT-in	2.958	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-123.36, 158.08	APE9-dihe-na	127.09, -172.58	APE8-dihe-in	-114.98, 111.31	APE8-rot-in	311.74	APE67-dihe-in	-61.49, -24.18	-41.35, -49.9	APE12-dist-in	10.074	APE11-dist-in	11.8248	APE10-dist-in	6.1654	APE9-dist-in	3.5104	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	CCC	299.0	284.0	13	30	24	6	[[183, 456]]	1.0	8br5	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5DDD	Q9NWZ3	164	459	460.0	R73:501	Type1	Inactive	DFGin	6.9291	13.6331	BLAminus	-135.77, 166.02	73.96, 87.25	-114.76, 19.82	314.36, 95.52	-65.27, -32.15	in-out	in	8.387	Saltbr-out	3.6821	HRD-in	-64.82, -58.41	82.56, 3.65	out-in-in	SNCoii	in-in	ActLoopNT-in	2.6458	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.87, 159.3	APE9-dihe-na	128.38, -172.65	APE8-dihe-in	-115.23, 111.34	APE8-rot-in	311.38	APE67-dihe-in	-63.77, -22.78	-39.6, -50.55	APE12-dist-in	9.8784	APE11-dist-in	11.8965	APE10-dist-in	6.3607	APE9-dist-in	3.5306	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	DDD	299.0	285.0	11	30	26	4	[[183, 456]]	1.0	8br5	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4

Ligand: R73

Total number of chains: 4

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	8BR5DDD

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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	IRAK4	IRAK4_HUMAN	8BR5AAA	Q9NWZ3	163	459	460.0	R73:501	Type1	Inactive	DFGin	6.8909	13.5487	BLAminus	-135.64, 166.52	72.95, 87.11	-114.61, 20.95	314.97, 96.05	-63.79, -34.13	in-out	in	8.5773	Saltbr-out	5.1263	HRD-in	-65.01, -58.54	82.12, 4.04	out-in-in	SNCoii	in-in	ActLoopNT-in	2.6426	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.82, 159.99	APE9-dihe-na	128.75, -171.24	APE8-dihe-in	-115.19, 111.48	APE8-rot-in	311.1	APE67-dihe-in	-62.63, -23.51	-40.08, -50.26	APE12-dist-in	9.8978	APE11-dist-in	11.8187	APE10-dist-in	6.2927	APE9-dist-in	3.5113	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	AAA	299.0	285.0	12	30	26	4	[[183, 456]]	1.0	8br5	Homo sapiens	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5BBB	Q9NWZ3	162	459	460.0	R73:501	Type1	Inactive	DFGin	6.8575	13.7617	BLAminus	-136.08, 166.61	73.3, 87.27	-114.6, 19.85	314.86, 95.64	-65.31, -30.39	in-out	in	8.5226	Saltbr-out	3.7294	HRD-in	-65.19, -58.29	82.32, 3.9	out-in-in	SNCoii	in-in	ActLoopNT-in	3.1133	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-120.6, 159.09	APE9-dihe-na	128.61, -173.24	APE8-dihe-in	-115.27, 111.19	APE8-rot-in	312.87	APE67-dihe-in	-62.24, -23.3	-41.16, -49.65	APE12-dist-in	10.2149	APE11-dist-in	11.8096	APE10-dist-in	6.2677	APE9-dist-in	3.5494	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	BBB	299.0	286.0	12	30	25	5	[[183, 456]]	1.0	8br5	Homo sapiens	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5CCC	Q9NWZ3	163	459	460.0	R73:501	Type1	Inactive	DFGin	6.708	13.7926	BLAminus	-136.19, 166.86	72.98, 86.7	-114.08, 20.57	315.82, 89.7	-62.71, -31.97	in-out	in	8.6814	Saltbr-out	3.7563	HRD-in	-65.25, -58.07	82.96, 3.39	out-in-in	SNCoii	in-in	ActLoopNT-in	2.958	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-123.36, 158.08	APE9-dihe-na	127.09, -172.58	APE8-dihe-in	-114.98, 111.31	APE8-rot-in	311.74	APE67-dihe-in	-61.49, -24.18	-41.35, -49.9	APE12-dist-in	10.074	APE11-dist-in	11.8248	APE10-dist-in	6.1654	APE9-dist-in	3.5104	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	CCC	299.0	284.0	13	30	24	6	[[183, 456]]	1.0	8br5	Homo sapiens	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	8BR5DDD	Q9NWZ3	164	459	460.0	R73:501	Type1	Inactive	DFGin	6.9291	13.6331	BLAminus	-135.77, 166.02	73.96, 87.25	-114.76, 19.82	314.36, 95.52	-65.27, -32.15	in-out	in	8.387	Saltbr-out	3.6821	HRD-in	-64.82, -58.41	82.56, 3.65	out-in-in	SNCoii	in-in	ActLoopNT-in	2.6458	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.87, 159.3	APE9-dihe-na	128.38, -172.65	APE8-dihe-in	-115.23, 111.34	APE8-rot-in	311.38	APE67-dihe-in	-63.77, -22.78	-39.6, -50.55	APE12-dist-in	9.8784	APE11-dist-in	11.8965	APE10-dist-in	6.3607	APE9-dist-in	3.5306	None	TPO342,TPO345,SEP346	TPO342,TPO345,SEP346	XRAY	2.7	0.215	0.254	DDD	299.0	285.0	11	30	26	4	[[183, 456]]	1.0	8br5	Homo sapiens	TKL_IRAK4_HUMAN	TKL	4e-84	288.2	5.0	266.0	262.0	328	329	330	332	334	213	233	237	308	310	309	311.0	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4

Ligand: R73

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