Structure of PDB 1ju3 Chain A Binding Site BS01

Receptor Information
>1ju3 Chain A (length=570) Species: 51612 (Rhodococcus sp. MB1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVFAWST
QSTNWLEFVRDGYAVVIQDTRGLFASEGEFVPHVDDEADAEDTLSWILEQ
AWCDGNVGMFGVSYLGVTQWQAAVSGVGGLKAIAPSMASADLYRAPWYGP
GGALSVEALLGWSALIGTGLITSRSDARPEDAADFVQLAAILNDVAGAAS
VTPLAEQPLLGRLIPWVIDQVVDHPDNDESWQSISLFERLGGLATPALIT
AGWYDGFVGESLRTFVAVKDNADARLVVGPWSHSNLTGRNADRKFGIAAT
YPIQEATTMHKAFFDRHLRGETDALAGVPKVRLFVMGIDEWRDETDWPLP
DTAYTPFYLGGSGAANTSTGGGTLSTSISGTESADTYLYDPADPVPSLGG
TLLFHNGDNGPADQRPIHDRDDVLCYSTEVLTDPVEVTGTVSARLFVSSS
AVDTDFTAKLVDVFPDGRAIALCDGIVRMRYRETLVNPTLIEAGEIYEVA
IDMLATSNVFLPGHRIMVQVSSSNFPKYDRNSNTGGVIAREQLEEMCTAV
NRIHRGPEHPSHIVLPIIKR
Ligand information
Ligand IDPBC
InChIInChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
InChIKeyHXITXNWTGFUOAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1ccccc1)(O)O
ACDLabs 10.04
CACTVS 3.341		OB(O)c1ccccc1
FormulaC6 H7 B O2
NamePHENYL BORONIC ACID
ChEMBLCHEMBL21485
DrugBankDB01795
ZINCZINC000169743014
PDB chain1ju3 Chain A Residue 584 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ju3 Crystal structure of a bacterial cocaine esterase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		Y44 S117 Y118 W151 W166 H287
Binding residue
(residue number reindexed from 1)		Y40 S113 Y114 W147 W162 H283
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y44 S117 Y118 W166 D259 H287
Catalytic site (residue number reindexed from 1) Y40 S113 Y114 W162 D255 H283
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:1ju3, PDBe:1ju3, PDBj:1ju3
PDBsum1ju3
PubMed11742345
UniProtQ9L9D7|COCE_RHOSM Cocaine esterase (Gene Name=cocE)

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