Structure of PDB 7r7k Chain A Binding Site BS01

Receptor Information
>7r7k Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVPLQVAVKTLPE
VCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDL
KSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARN
CLLTCPGPGRVAKIGDFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTSKT
DTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYR
IMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIE
Ligand information
Ligand ID25J
InChIInChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
InChIKeyCKJMFMVVGMXESQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
OpenEye OEToolkits 2.0.7C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
FormulaC23 H19 F N6 O2
Name4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
ChEMBL
DrugBank
ZINC
PDB chain7r7k Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r7k Analysis of lorlatinib analogs reveals a roadmap for targeting diverse compound resistance mutations in ALK-positive lung cancer.
Resolution1.831 Å
Binding residue
(original residue number in PDB)		L1122 G1123 V1130 A1148 M1199 G1202 N1254 L1256 G1269 D1270
Binding residue
(residue number reindexed from 1)		L29 G30 V34 A44 M95 G98 N150 L152 G165 D166
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7r7k, PDBe:7r7k, PDBj:7r7k
PDBsum7r7k
PubMed35726063
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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