KinCore

Ligand: AWJ

Total number of chains: 4

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	50.0%	4CD0A
DFGin	None	2	50.0%	7Z5XA

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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
TYR	ALK	ALK_HUMAN	4CD0A	Q9UM73	1094	1402	1620.0	AWJ:1500	Type1	Inactive	DFGin	6.21	14.807	ABAminus	-124.48, -7.47	-131.66, 141.46	-133.85, 29.84	290.85, 86.66	-65.46, -35.12	in-in	in	7.711	Saltbr-in	2.745	HRD-in	-77.45, -47.18	84.39, -11.38	in-out-out	SNCioo	out-out	ActLoopNT-out	6.887	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-100.9, -13.71	APE9-dihe-in	-68.46, 134.66	APE8-dihe-in	-73.25, 65.7	APE8-rot-na	30.38	APE67-dihe-in	-69.89, -9.61	-53.98, -40.39	APE12-dist-na	14.705	APE11-dist-na	14.91	APE10-dist-na	9.725	APE9-dist-in	7.976	L1196M	None	None	XRAY	2.23	0.198	0.25	A	342	296	13	0	0	6	[[1116, 1385]]	1.0	4cd0	TYR_ALK_HUMAN	TYR	6e-91	310.3	1	260	260	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	7R7RA	Q9UM73	1093	1401	1620.0	AWJ:1501	Type1	Inactive	DFGin	6.122	14.694	ABAminus	-114.04, -10.1	-130.71, 138.84	-131.21, 32.52	294.04, 89.2	-62.61, -42.67	in-out	in	8.025	Saltbr-out	4.75	HRD-in	-66.43, -50.15	80.96, -9.24	out-out-out	SNCooo	out-out	ActLoopNT-out	6.883	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-105.96, -19.38	APE9-dihe-in	-67.0, 138.74	APE8-dihe-in	-79.51, 69.3	APE8-rot-na	29.25	APE67-dihe-in	-68.73, -13.21	-57.11, -32.66	APE12-dist-na	14.453	APE11-dist-na	14.973	APE10-dist-na	9.85	APE9-dist-in	7.728	None	None	None	XRAY	1.935	0.193	0.227	A	327	291	18	0	0	7	[[1116, 1385]]	1.0	7r7r	TYR_ALK_HUMAN	TYR	1.4e-90	309.1	1	260	260	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ROS1	ROS1_HUMAN	7Z5XA	P08922	1937	2225	2347.0	AWJ:2301	Type1	Inactive	DFGin	7.14	14.326	None	-115.65, -151.87	19.28, 91.72	-103.73, 999.0	300.69, 79.11	999.0, 999.0	in-in	in	7.888	Saltbr-in	3.01	HRD-in	-78.13, -45.97	75.44, -15.79	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 148.49	APE8-dihe-in	-89.41, 63.11	APE8-rot-na	11.43	APE67-dihe-in	-63.61, -20.18	-48.49, -41.09	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	8.638	None	None	None	XRAY	2.035	0.229	0.266	A	331	270	19	0	0	19	[[1945, 2217]]	1.0	7z5x	TYR_ROS1_HUMAN	TYR	6e-95	323.4	3	260	258	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS
TYR	ROS1	ROS1_HUMAN	7Z5XB	P08922	1937	2226	2347.0	AWJ:2301	Type1	Inactive	DFGin	7.15	14.376	None	-105.58, -155.45	22.98, 111.73	-123.72, 999.0	298.95, 81.3	999.0, 999.0	in-in	in	7.872	Saltbr-in	3.005	HRD-in	-72.3, -46.74	74.95, -14.87	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, -53.07	APE8-dihe-in	-86.07, 63.61	APE8-rot-na	10.54	APE67-dihe-in	-63.94, -20.45	-49.44, -39.82	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	8.673	None	None	None	XRAY	2.035	0.229	0.266	B	331	271	19	0	0	19	[[1945, 2217]]	1.0	7z5x	TYR_ROS1_HUMAN	TYR	6e-95	323.4	3	260	258	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS

Ligand: AWJ

Total number of chains: 4

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	50.0%	4CD0A
DFGin	None	2	50.0%	7Z5XA

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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
TYR	ALK	ALK_HUMAN	4CD0A	Q9UM73	1094	1402	1620.0	AWJ:1500	Type1	Inactive	DFGin	6.21	14.807	ABAminus	-124.48, -7.47	-131.66, 141.46	-133.85, 29.84	290.85, 86.66	-65.46, -35.12	in-in	in	7.711	Saltbr-in	2.745	HRD-in	-77.45, -47.18	84.39, -11.38	in-out-out	SNCioo	out-out	ActLoopNT-out	6.887	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-100.9, -13.71	APE9-dihe-in	-68.46, 134.66	APE8-dihe-in	-73.25, 65.7	APE8-rot-na	30.38	APE67-dihe-in	-69.89, -9.61	-53.98, -40.39	APE12-dist-na	14.705	APE11-dist-na	14.91	APE10-dist-na	9.725	APE9-dist-in	7.976	L1196M	None	None	XRAY	2.23	0.198	0.25	A	342	296	13	0	0	6	[[1116, 1385]]	1.0	4cd0	Homo sapiens	TYR_ALK_HUMAN	TYR	6e-91	310.3	1	260	260	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	7R7RA	Q9UM73	1093	1401	1620.0	AWJ:1501	Type1	Inactive	DFGin	6.122	14.694	ABAminus	-114.04, -10.1	-130.71, 138.84	-131.21, 32.52	294.04, 89.2	-62.61, -42.67	in-out	in	8.025	Saltbr-out	4.75	HRD-in	-66.43, -50.15	80.96, -9.24	out-out-out	SNCooo	out-out	ActLoopNT-out	6.883	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-105.96, -19.38	APE9-dihe-in	-67.0, 138.74	APE8-dihe-in	-79.51, 69.3	APE8-rot-na	29.25	APE67-dihe-in	-68.73, -13.21	-57.11, -32.66	APE12-dist-na	14.453	APE11-dist-na	14.973	APE10-dist-na	9.85	APE9-dist-in	7.728	None	None	None	XRAY	1.935	0.193	0.227	A	327	291	18	0	0	7	[[1116, 1385]]	1.0	7r7r	Homo sapiens	TYR_ALK_HUMAN	TYR	1.4e-90	309.1	1	260	260	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ROS1	ROS1_HUMAN	7Z5XA	P08922	1937	2225	2347.0	AWJ:2301	Type1	Inactive	DFGin	7.14	14.326	None	-115.65, -151.87	19.28, 91.72	-103.73, 999.0	300.69, 79.11	999.0, 999.0	in-in	in	7.888	Saltbr-in	3.01	HRD-in	-78.13, -45.97	75.44, -15.79	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 148.49	APE8-dihe-in	-89.41, 63.11	APE8-rot-na	11.43	APE67-dihe-in	-63.61, -20.18	-48.49, -41.09	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	8.638	None	None	None	XRAY	2.035	0.229	0.266	A	331	270	19	0	0	19	[[1945, 2217]]	1.0	7z5x	Homo sapiens	TYR_ROS1_HUMAN	TYR	6e-95	323.4	3	260	258	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS
TYR	ROS1	ROS1_HUMAN	7Z5XB	P08922	1937	2226	2347.0	AWJ:2301	Type1	Inactive	DFGin	7.15	14.376	None	-105.58, -155.45	22.98, 111.73	-123.72, 999.0	298.95, 81.3	999.0, 999.0	in-in	in	7.872	Saltbr-in	3.005	HRD-in	-72.3, -46.74	74.95, -14.87	in-none-out	SNCino	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, -53.07	APE8-dihe-in	-86.07, 63.61	APE8-rot-na	10.54	APE67-dihe-in	-63.94, -20.45	-49.44, -39.82	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	8.673	None	None	None	XRAY	2.035	0.229	0.266	B	331	271	19	0	0	19	[[1945, 2217]]	1.0	7z5x	Homo sapiens	TYR_ROS1_HUMAN	TYR	6e-95	323.4	3	260	258	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS

Ligand: AWJ

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