KinCore

Ligand: YTH

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%	7C2WA

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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	7C2WA	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	7.008	14.101	BLAminus	-138.82, 174.74	56.43, 93.02	-113.13, 26.12	310.56, 79.64	-63.58, -29.99	in-out	in	8.557	Saltbr-out	5.79	HRD-in	-76.31, -45.04	70.93, 17.16	out-in-in	SNCoii	in-in	ActLoopNT-in	2.922	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-98.24, 170.16	APE9-dihe-na	117.69, -175.19	APE8-dihe-in	-120.66, 113.54	APE8-rot-in	311.23	APE67-dihe-in	-56.83, -22.49	-39.44, -59.61	APE12-dist-in	9.382	APE11-dist-in	11.474	APE10-dist-in	6.025	APE9-dist-in	3.912	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	A	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WB	Q9NWZ3	163	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	6.979	14.612	BLAminus	-136.45, 162.53	68.37, 80.41	-104.06, 37.12	313.57, 98.38	-78.22, -38.45	in-out	in	9.118	Saltbr-out	6.574	HRD-in	-83.19, -43.83	70.57, 2.83	out-in-in	SNCoii	in-in	ActLoopNT-in	2.639	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-151.34, 141.77	APE9-dihe-na	153.89, -173.46	APE8-dihe-in	-107.61, 111.76	APE8-rot-in	314.98	APE67-dihe-in	-66.34, -21.87	-50.88, -45.35	APE12-dist-in	10.664	APE11-dist-in	11.553	APE10-dist-in	6.573	APE9-dist-in	3.791	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	B	296	296	0	0	0	0	[[183, 456]]	1.0	7c2w	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WC	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	6.572	14.282	BLAminus	-111.0, 169.93	74.2, 68.59	-90.48, 38.19	306.97, 110.28	-72.84, -29.79	in-out	in	8.799	Saltbr-out	5.144	HRD-in	-81.6, -51.31	75.53, 23.82	out-in-in	SNCoii	in-in	ActLoopNT-in	3.095	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-159.53, 139.11	APE9-dihe-na	144.09, -177.78	APE8-dihe-in	-103.04, 109.59	APE8-rot-in	305.86	APE67-dihe-in	-65.96, -16.53	-57.46, -35.15	APE12-dist-in	10.91	APE11-dist-in	11.751	APE10-dist-in	6.748	APE9-dist-in	4.224	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	C	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WD	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	7.12	14.474	BLAminus	-122.46, 161.89	73.23, 111.34	-132.13, 33.23	304.46, 95.4	-62.48, -38.96	in-out	in	8.896	Saltbr-out	3.705	HRD-in	-82.62, -42.53	65.68, 19.17	out-in-in	SNCoii	in-in	ActLoopNT-in	2.423	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-143.21, 150.63	APE9-dihe-na	117.03, -166.09	APE8-dihe-in	-99.2, 111.11	APE8-rot-in	306.68	APE67-dihe-in	-65.8, -26.71	-55.01, -29.38	APE12-dist-in	10.771	APE11-dist-in	11.4	APE10-dist-in	6.041	APE9-dist-in	4.373	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	D	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4

Ligand: YTH

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%	7C2WA

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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	7C2WA	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	7.008	14.101	BLAminus	-138.82, 174.74	56.43, 93.02	-113.13, 26.12	310.56, 79.64	-63.58, -29.99	in-out	in	8.557	Saltbr-out	5.79	HRD-in	-76.31, -45.04	70.93, 17.16	out-in-in	SNCoii	in-in	ActLoopNT-in	2.922	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-98.24, 170.16	APE9-dihe-na	117.69, -175.19	APE8-dihe-in	-120.66, 113.54	APE8-rot-in	311.23	APE67-dihe-in	-56.83, -22.49	-39.44, -59.61	APE12-dist-in	9.382	APE11-dist-in	11.474	APE10-dist-in	6.025	APE9-dist-in	3.912	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	A	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	Homo sapiens	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WB	Q9NWZ3	163	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	6.979	14.612	BLAminus	-136.45, 162.53	68.37, 80.41	-104.06, 37.12	313.57, 98.38	-78.22, -38.45	in-out	in	9.118	Saltbr-out	6.574	HRD-in	-83.19, -43.83	70.57, 2.83	out-in-in	SNCoii	in-in	ActLoopNT-in	2.639	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-151.34, 141.77	APE9-dihe-na	153.89, -173.46	APE8-dihe-in	-107.61, 111.76	APE8-rot-in	314.98	APE67-dihe-in	-66.34, -21.87	-50.88, -45.35	APE12-dist-in	10.664	APE11-dist-in	11.553	APE10-dist-in	6.573	APE9-dist-in	3.791	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	B	296	296	0	0	0	0	[[183, 456]]	1.0	7c2w	Homo sapiens	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WC	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	6.572	14.282	BLAminus	-111.0, 169.93	74.2, 68.59	-90.48, 38.19	306.97, 110.28	-72.84, -29.79	in-out	in	8.799	Saltbr-out	5.144	HRD-in	-81.6, -51.31	75.53, 23.82	out-in-in	SNCoii	in-in	ActLoopNT-in	3.095	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-159.53, 139.11	APE9-dihe-na	144.09, -177.78	APE8-dihe-in	-103.04, 109.59	APE8-rot-in	305.86	APE67-dihe-in	-65.96, -16.53	-57.46, -35.15	APE12-dist-in	10.91	APE11-dist-in	11.751	APE10-dist-in	6.748	APE9-dist-in	4.224	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	C	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	Homo sapiens	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4
TKL	IRAK4	IRAK4_HUMAN	7C2WD	Q9NWZ3	164	458	460.0	YTH:345,FJ9:501	Allosteric,Type1	Inactive	DFGin	7.12	14.474	BLAminus	-122.46, 161.89	73.23, 111.34	-132.13, 33.23	304.46, 95.4	-62.48, -38.96	in-out	in	8.896	Saltbr-out	3.705	HRD-in	-82.62, -42.53	65.68, 19.17	out-in-in	SNCoii	in-in	ActLoopNT-in	2.423	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-143.21, 150.63	APE9-dihe-na	117.03, -166.09	APE8-dihe-in	-99.2, 111.11	APE8-rot-in	306.68	APE67-dihe-in	-65.8, -26.71	-55.01, -29.38	APE12-dist-in	10.771	APE11-dist-in	11.4	APE10-dist-in	6.041	APE9-dist-in	4.373	None	SEP346	YTH345,SEP346	XRAY	3.2	0.266	0.355	D	296	295	0	0	0	0	[[183, 456]]	1.0	7c2w	Homo sapiens	TKL_IRAK4_HUMAN	TKL	3.8e-84	288.3	5	266	262	328	329	330	332	334	213	233	237	308	310	309	311	369	358	353	352	351	350	349	348	347	263	Interleukin-1 receptor-associated kinase 4

Ligand: YTH

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