KinCore

Ligand: 5P8 (Lorlatinib)

Total number of chains: 6

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	6	100.0%	4UXLA

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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	4CLJA	Q9UM73	1094	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.2031	14.8054	ABAminus	-125.62, -0.02	-140.07, 135.04	-130.43, 32.34	295.46, 85.14	-65.98, -39.5	in-in	in	8.0111	Saltbr-in	2.7108	HRD-in	-71.97, -45.96	80.49, -8.87	in-out-out	SNCioo	out-out	ActLoopNT-out	6.9627	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-100.51, -5.34	APE9-dihe-in	-68.88, 140.43	APE8-dihe-in	-76.17, 58.33	APE8-rot-na	29.07	APE67-dihe-in	-72.79, -6.46	-47.28, -42.69	APE12-dist-na	14.5577	APE11-dist-na	14.8066	APE10-dist-na	9.7887	APE9-dist-in	7.9372	L1196M	None	None	XRAY	1.66	0.197	0.229	A	327.0	296.0	13	30	24	6	[[1116, 1385]]	1.0	4clj	TYR_ALK_HUMAN	TYR	5.1e-91	310.5	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5AA9A	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.1824	14.8906	ABAminus	-123.86, -6.83	-134.63, 136.55	-132.06, 29.87	289.56, 85.44	-66.04, -35.64	in-out	in	8.1567	Saltbr-out	4.5375	HRD-in	-75.17, -44.12	79.72, -10.27	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8482	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-99.37, -11.88	APE9-dihe-in	-67.63, 135.25	APE8-dihe-in	-76.86, 63.04	APE8-rot-na	30.41	APE67-dihe-in	-70.03, -11.65	-60.61, -27.66	APE12-dist-na	14.9157	APE11-dist-na	15.2297	APE10-dist-na	10.0961	APE9-dist-out	8.1585	L1198F	None	None	XRAY	1.93	0.201	0.237	A	327.0	296.0	14	30	24	6	[[1116, 1385]]	1.0	5aa9	TYR_ALK_HUMAN	TYR	4.4e-91	310.7	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5AA8A	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.0863	14.918	ABAminus	-121.09, -8.69	-130.71, 131.76	-128.08, 33.6	288.19, 85.62	-75.96, -22.55	in-out	in	8.2447	Saltbr-out	4.485	HRD-in	-76.73, -45.37	80.25, -8.63	out-out-out	SNCooo	out-out	ActLoopNT-out	6.7988	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-101.53, -15.21	APE9-dihe-in	-61.78, 135.61	APE8-dihe-in	-77.32, 62.22	APE8-rot-na	29.6	APE67-dihe-in	-71.9, -11.44	-60.22, -27.26	APE12-dist-na	14.6816	APE11-dist-na	15.5516	APE10-dist-na	10.4812	APE9-dist-out	8.1876	C1156Y,L1198F	None	None	XRAY	1.86	0.209	0.233	A	327.0	293.0	17	30	24	6	[[1116, 1385]]	1.0	5aa8	TYR_ALK_HUMAN	TYR	5.9e-91	310.3	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	4CLIA	Q9UM73	1093	1401	1620.0	5P8:2401	Type1	Inactive	DFGin	6.1037	14.6636	ABAminus	-126.26, -5.06	-135.36, 136.5	-131.98, 39.01	293.42, 86.05	-79.91, -26.98	in-out	in	8.3036	Saltbr-out	4.5186	HRD-in	-75.26, -46.3	81.47, -9.07	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8442	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-103.34, -12.93	APE9-dihe-in	-62.11, 137.41	APE8-dihe-in	-77.3, 59.87	APE8-rot-na	29.14	APE67-dihe-in	-74.79, -11.71	-58.14, -27.0	APE12-dist-na	14.6641	APE11-dist-na	14.9821	APE10-dist-na	10.0029	APE9-dist-in	7.8293	None	None	None	XRAY	2.05	0.199	0.245	A	327.0	295.0	14	30	24	6	[[1116, 1385]]	1.0	4cli	TYR_ALK_HUMAN	TYR	1.4e-90	309.1	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5A9UA	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.068	14.6566	ABAminus	-124.48, -3.05	-136.25, 135.66	-131.11, 34.63	291.44, 81.89	-72.61, -25.01	in-out	in	8.1331	Saltbr-out	3.8384	HRD-in	-74.43, -46.73	80.61, -9.35	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8438	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-102.6, -12.67	APE9-dihe-in	-61.75, 137.74	APE8-dihe-in	-78.53, 58.82	APE8-rot-na	30.41	APE67-dihe-in	-71.12, -10.64	-57.9, -28.42	APE12-dist-na	14.791	APE11-dist-na	15.3736	APE10-dist-na	10.2941	APE9-dist-out	8.143	C1156Y	None	None	XRAY	1.6	0.216	0.258	A	327.0	293.0	17	30	24	6	[[1116, 1385]]	1.0	5a9u	TYR_ALK_HUMAN	TYR	1.9e-90	308.6	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ROS1	ROS1_HUMAN	4UXLA	P08922	1934	2230	2347.0	5P8:3230	Type1	Inactive	DFGin	6.1939	13.9929	ABAminus	-141.3, 11.29	-144.65, 99.59	-104.59, 30.23	307.24, 85.25	-59.55, -21.07	in-out	in	7.9523	Saltbr-out	4.1196	HRD-in	-84.61, -43.72	73.98, 0.0	out-in-out	SNCoio	in-out	ActLoopNT-in	2.7141	ActLoopCT-out	TYR	APEdihe_ooiai	APEdist_aaao	APE10-dihe-out	79.22, 179.05	APE9-dihe-out	178.0, -54.94	APE8-dihe-in	-73.51, 76.26	APE8-rot-na	29.99	APE67-dihe-in	-70.8, -16.84	-65.31, -30.57	APE12-dist-na	13.6898	APE11-dist-na	10.4723	APE10-dist-na	9.7261	APE9-dist-out	9.2377	None	None	None	XRAY	2.4	0.211	0.281	A	322.0	289.0	8	30	22	8	[[1945, 2217]]	1.0	4uxl	TYR_ROS1_HUMAN	TYR	5.4e-95	323.5	3.0	260.0	258.0	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079.0	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS

Ligand: 5P8 (Lorlatinib)

Total number of chains: 6

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	6	100.0%	4UXLA

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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	4CLJA	Q9UM73	1094	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.2031	14.8054	ABAminus	-125.62, -0.02	-140.07, 135.04	-130.43, 32.34	295.46, 85.14	-65.98, -39.5	in-in	in	8.0111	Saltbr-in	2.7108	HRD-in	-71.97, -45.96	80.49, -8.87	in-out-out	SNCioo	out-out	ActLoopNT-out	6.9627	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-100.51, -5.34	APE9-dihe-in	-68.88, 140.43	APE8-dihe-in	-76.17, 58.33	APE8-rot-na	29.07	APE67-dihe-in	-72.79, -6.46	-47.28, -42.69	APE12-dist-na	14.5577	APE11-dist-na	14.8066	APE10-dist-na	9.7887	APE9-dist-in	7.9372	L1196M	None	None	XRAY	1.66	0.197	0.229	A	327.0	296.0	13	30	24	6	[[1116, 1385]]	1.0	4clj	Homo sapiens	TYR_ALK_HUMAN	TYR	5.1e-91	310.5	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5AA9A	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.1824	14.8906	ABAminus	-123.86, -6.83	-134.63, 136.55	-132.06, 29.87	289.56, 85.44	-66.04, -35.64	in-out	in	8.1567	Saltbr-out	4.5375	HRD-in	-75.17, -44.12	79.72, -10.27	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8482	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-99.37, -11.88	APE9-dihe-in	-67.63, 135.25	APE8-dihe-in	-76.86, 63.04	APE8-rot-na	30.41	APE67-dihe-in	-70.03, -11.65	-60.61, -27.66	APE12-dist-na	14.9157	APE11-dist-na	15.2297	APE10-dist-na	10.0961	APE9-dist-out	8.1585	L1198F	None	None	XRAY	1.93	0.201	0.237	A	327.0	296.0	14	30	24	6	[[1116, 1385]]	1.0	5aa9	Homo sapiens	TYR_ALK_HUMAN	TYR	4.4e-91	310.7	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5AA8A	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.0863	14.918	ABAminus	-121.09, -8.69	-130.71, 131.76	-128.08, 33.6	288.19, 85.62	-75.96, -22.55	in-out	in	8.2447	Saltbr-out	4.485	HRD-in	-76.73, -45.37	80.25, -8.63	out-out-out	SNCooo	out-out	ActLoopNT-out	6.7988	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-101.53, -15.21	APE9-dihe-in	-61.78, 135.61	APE8-dihe-in	-77.32, 62.22	APE8-rot-na	29.6	APE67-dihe-in	-71.9, -11.44	-60.22, -27.26	APE12-dist-na	14.6816	APE11-dist-na	15.5516	APE10-dist-na	10.4812	APE9-dist-out	8.1876	C1156Y,L1198F	None	None	XRAY	1.86	0.209	0.233	A	327.0	293.0	17	30	24	6	[[1116, 1385]]	1.0	5aa8	Homo sapiens	TYR_ALK_HUMAN	TYR	5.9e-91	310.3	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	4CLIA	Q9UM73	1093	1401	1620.0	5P8:2401	Type1	Inactive	DFGin	6.1037	14.6636	ABAminus	-126.26, -5.06	-135.36, 136.5	-131.98, 39.01	293.42, 86.05	-79.91, -26.98	in-out	in	8.3036	Saltbr-out	4.5186	HRD-in	-75.26, -46.3	81.47, -9.07	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8442	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaai	APE10-dihe-out	-103.34, -12.93	APE9-dihe-in	-62.11, 137.41	APE8-dihe-in	-77.3, 59.87	APE8-rot-na	29.14	APE67-dihe-in	-74.79, -11.71	-58.14, -27.0	APE12-dist-na	14.6641	APE11-dist-na	14.9821	APE10-dist-na	10.0029	APE9-dist-in	7.8293	None	None	None	XRAY	2.05	0.199	0.245	A	327.0	295.0	14	30	24	6	[[1116, 1385]]	1.0	4cli	Homo sapiens	TYR_ALK_HUMAN	TYR	1.4e-90	309.1	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ALK	ALK_HUMAN	5A9UA	Q9UM73	1093	1402	1620.0	5P8:2402	Type1	Inactive	DFGin	6.068	14.6566	ABAminus	-124.48, -3.05	-136.25, 135.66	-131.11, 34.63	291.44, 81.89	-72.61, -25.01	in-out	in	8.1331	Saltbr-out	3.8384	HRD-in	-74.43, -46.73	80.61, -9.35	out-out-out	SNCooo	out-out	ActLoopNT-out	6.8438	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-102.6, -12.67	APE9-dihe-in	-61.75, 137.74	APE8-dihe-in	-78.53, 58.82	APE8-rot-na	30.41	APE67-dihe-in	-71.12, -10.64	-57.9, -28.42	APE12-dist-na	14.791	APE11-dist-na	15.3736	APE10-dist-na	10.2941	APE9-dist-out	8.143	C1156Y	None	None	XRAY	1.6	0.216	0.258	A	327.0	293.0	17	30	24	6	[[1116, 1385]]	1.0	5a9u	Homo sapiens	TYR_ALK_HUMAN	TYR	1.9e-90	308.6	1.0	260.0	260.0	1269	1270	1271	1273	1275	1150	1167	1171	1246	1248	1247	1249.0	1311	1299	1294	1293	1292	1291	1290	1289	1288	1197	ALK tyrosine kinase receptor
TYR	ROS1	ROS1_HUMAN	4UXLA	P08922	1934	2230	2347.0	5P8:3230	Type1	Inactive	DFGin	6.1939	13.9929	ABAminus	-141.3, 11.29	-144.65, 99.59	-104.59, 30.23	307.24, 85.25	-59.55, -21.07	in-out	in	7.9523	Saltbr-out	4.1196	HRD-in	-84.61, -43.72	73.98, 0.0	out-in-out	SNCoio	in-out	ActLoopNT-in	2.7141	ActLoopCT-out	TYR	APEdihe_ooiai	APEdist_aaao	APE10-dihe-out	79.22, 179.05	APE9-dihe-out	178.0, -54.94	APE8-dihe-in	-73.51, 76.26	APE8-rot-na	29.99	APE67-dihe-in	-70.8, -16.84	-65.31, -30.57	APE12-dist-na	13.6898	APE11-dist-na	10.4723	APE10-dist-na	9.7261	APE9-dist-out	9.2377	None	None	None	XRAY	2.4	0.211	0.281	A	322.0	289.0	8	30	22	8	[[1945, 2217]]	1.0	4uxl	Homo sapiens	TYR_ROS1_HUMAN	TYR	5.4e-95	323.5	3.0	260.0	258.0	2101	2102	2103	2105	2107	1980	1997	2001	2076	2078	2077	2079.0	2143	2131	2126	2125	2124	2123	2122	2121	2120	2027	Proto-oncogene tyrosine-protein kinase ROS

Ligand: 5P8 (Lorlatinib)

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