Structure of PDB 7opq Chain A Binding Site BS01

Receptor Information
>7opq Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSFLTEEEQEAIMKVLQRDAALKRAEEDYDYLIKFLALGDSGVGKTSVL
YQYTDGKFNSKFITTVGIDFREKRVVYRASGPDGATGRGQRIHLQLWDTA
GLERFRSLTTAFFRDAMGFLLLFDLTNEQSFLNVRNWISQLQMHAYSENP
DIVLCGNKSDLEDQRVVKEEEAIALAEKYGIPYFETSAANGTNISQAIEM
LLDLIMKRMERC
Ligand information
Ligand ID06D
InChIInChI=1S/C14H19NO2/c1-3-14(16)15-10-4-5-13(15)11-6-8-12(17-2)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyWEJKDJNGWBEPQM-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC[C@H]1c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC1c2ccc(cc2)OC
CACTVS 3.385CCC(=O)N1CCC[CH]1c2ccc(OC)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H]1c2ccc(cc2)OC
FormulaC14 H19 N O2
Name1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7opq Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7opq Identification of the first structurally validated covalent ligands of the small GTPase RAB27A.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		M92 Y121 I180 M184 C187
Binding residue
(residue number reindexed from 1)		M117 Y146 I205 M209 C212
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0031267 small GTPase binding
Biological Process
GO:0006886 intracellular protein transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7opq, PDBe:7opq, PDBj:7opq
PDBsum7opq
PubMed35308027
UniProtP51159|RB27A_HUMAN Ras-related protein Rab-27A (Gene Name=RAB27A);
Q9HCH5

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