Structure of PDB 7f65 Chain A Binding Site BS01

Receptor Information
>7f65 Chain A (length=573) Species: 104109 (Rhodococcus sp. MB1 'Bresler 1999') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDGNYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVFL
WSTQSTNWLEFVRDGYAVVIQDTRGLFASEGEFVPHVDDEADAEDTLSWI
LEQAWCDGNVGMFGKAYLGVTQWQAAVSGVGGLKAIAPSMASADLYRAPW
YGPGGALSVEALLGWSALIGRQLITSRSDARPEDAADFVQLAAILNDVAG
AASVTPLAEQPLLGRLIPWVIDQVVDHPDNDESWQSISLFERLGGLATPA
LITAGWYDGFVGESLRTFVAVKDNADARLVVGPWSHSNLTGRNADRKFGI
AATYPIQEATTMHKAFFDRHLRGETDALAGVPKVRLFVMGIDEWRDETDW
PLPDTAYTPFYLGGSGAANTSTGGGTLSTSISGTESADTYLYDPADPVPS
LGGTLLFHNGDNGPADQRPIHDRDDVLCYSTEVLTDPVEVTGTVSARLFV
SSSAVDTDFTAKLVDVFPDGRAIALCDGIVRMRYRETLVNPTLIEAGEIY
EVAIDMLATSNVFLPGHRIMVQVSSSNFPKYDRNSNTGGVIAREQLEEMC
TAVNRIHRGPEHPSHIVLPIIKR
Ligand information
Ligand IDBEZ
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O
CACTVS 3.370OC(=O)c1ccccc1
FormulaC7 H6 O2
NameBENZOIC ACID
ChEMBLCHEMBL541
DrugBankDB03793
ZINCZINC000000001011
PDB chain7f65 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f65 Computational Design and Crystal Structure of a Highly Efficient Benzoylecgonine Hydrolase.
Resolution2.202 Å
Binding residue
(original residue number in PDB)		Y44 A117 Y118 W151 W166 H287
Binding residue
(residue number reindexed from 1)		Y43 A116 Y117 W150 W165 H286
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.1.84: cocaine esterase.
Gene Ontology
Molecular Function
GO:0008239 dipeptidyl-peptidase activity
GO:0016787 hydrolase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0050784 cocaine catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7f65, PDBe:7f65, PDBj:7f65
PDBsum7f65
PubMed34351032
UniProtQ9L9D7|COCE_RHOSM Cocaine esterase (Gene Name=cocE)

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