Structure of PDB 3i2k Chain A Binding Site BS01

Receptor Information
>3i2k Chain A (length=574) Species: 104109 (Rhodococcus sp. MB1 'Bresler 1999') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDGNYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVFA
WSTQSTNWLEFVRDGYAVVIQDTRGLFASEGEFVPHVDDEADAEDTLSWI
LEQAWCDGNVGMFGVSYLGVTQWQAAVSGVGGLKAIAPSMASADLYRAPW
YGPGGALSVEALLGWSALIGTGLITSRSDARPEDAADFVQLAAILNDVAG
AASVTPLAEQPLLGRLIPWVIDQVVDHPDNDESWQSISLFERLGGLATPA
LITAGWYDGFVGESLRTFVAVKDNADARLVVGPWSHSNLTGRNADRKFGI
AATYPIQEATTMHKAFFDRHLRGETDALAGVPKVRLFVMGIDEWRDETDW
PLPDTAYTPFYLGGSGAANTSTGGGTLSTSISGTESADTYLYDPADPVPS
LGGTLLFHNGDNGPADQRPIHDRDDVLCYSTEVLTDPVEVTGTVSARLFV
SSSAVDTDFTAKLVDVFPDGRAIALCDGIVRMRYRETLVNPTLIEAGEIY
EVAIDMLATSNVFLPGHRIMVQVSSSNFPKYDRNSNTGGVIAREQLEEMC
TAVNRIHRGPEHPSHIVLPIIKRK
Ligand information
Ligand IDDBC
InChIInChI=1S/C5H10O3S2/c6-5-7-3(1-9)4(2-10)8-5/h3-6,9-10H,1-2H2/t3-,4-/m1/s1
InChIKeyURSOFHABYVLXDS-QWWZWVQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(OC(O1)O)CS)S
CACTVS 3.341O[C@@H]1O[C@H](CS)[C@@H](CS)O1
ACDLabs 10.04SCC1OC(O)OC1CS
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H](OC(O1)O)CS)S
CACTVS 3.341O[CH]1O[CH](CS)[CH](CS)O1
FormulaC5 H10 O3 S2
Name(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
ChEMBL
DrugBank
ZINCZINC000058632676
PDB chain3i2k Chain A Residue 591 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i2k Structural analysis of thermostabilizing mutations of cocaine esterase.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		Y44 S117 Y118 P150 W151 H287
Binding residue
(residue number reindexed from 1)		Y43 S116 Y117 P149 W150 H286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y44 S117 Y118 W166 D259 H287
Catalytic site (residue number reindexed from 1) Y43 S116 Y117 W165 D258 H286
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:3i2k, PDBe:3i2k, PDBj:3i2k
PDBsum3i2k
PubMed20436035
UniProtQ9L9D7|COCE_RHOSM Cocaine esterase (Gene Name=cocE)

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