Structure of PDB 7r7r Chain A Binding Site BS01

Receptor Information
>7r7r Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGEVYEGQVPLQVAVKTLP
EVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGD
LKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAAR
NCLLTCPGPGRVAKIGDFGMARDIYGGCAMLPVKWMPPEAFMEGIFTSKT
DTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYR
IMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDAWJ
InChIInChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
InChIKeyMXETZPYUZKZIMB-MCMMXHMISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3N4NC=CN4)F
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N4NC=CN4
CACTVS 3.385C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3N4NC=CN4)F
ACDLabs 12.01Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C
FormulaC22 H25 F N6 O3 S
Name(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
ChEMBL
DrugBank
ZINCZINC000103532818
PDB chain7r7r 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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PDB7r7r Analysis of lorlatinib analogs reveals a roadmap for targeting diverse compound resistance mutations in ALK-positive lung cancer.
Resolution1.935 Å
Binding residue
(original residue number in PDB)		G1123 V1130 A1148 M1199 G1202 D1203 L1256 G1269 D1270
Binding residue
(residue number reindexed from 1)		G31 V35 A45 M96 G99 D100 L153 G166 D167
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:7r7r, PDBe:7r7r, PDBj:7r7r
PDBsum7r7r
PubMed35726063
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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