Structure of PDB 2cfc Chain C Binding Site BS02

Receptor Information
>2cfc Chain C (length=250) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAY
ADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLH
TTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFP
GRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQP
ELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI
Ligand information
Ligand IDKPC
InChIInChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyCRNXHFXAXBWIRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CSCCS(=O)(=O)O
CACTVS 3.341CC(=O)CSCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCSCC(=O)C
FormulaC5 H10 O4 S2
Name(2-[2-KETOPROPYLTHIO]ETHANESULFONATE
ChEMBL
DrugBankDB03163
ZINCZINC000001532281
PDB chain2cfc Chain C Residue 1252 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cfc Structural Basis for Stereoselectivity in the (R)-and (S)-Hydroxypropylthioethanesulfonate Dehydrogenases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T91 F149 R152 Y155 M187 M192 T193 W195 R196
Binding residue
(residue number reindexed from 1)		T91 F149 R152 Y155 M187 M192 T193 W195 R196
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G13 S142 Y155 K159
Catalytic site (residue number reindexed from 1) G13 S142 Y155 K159
Enzyme Commision number 1.1.1.268: 2-(R)-hydroxypropyl-CoM dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050574 2-(R)-hydroxypropyl-CoM dehydrogenase activity
Biological Process
GO:0042208 propylene catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cfc, PDBe:2cfc, PDBj:2cfc
PDBsum2cfc
PubMed16846226
UniProtQ56840|HCDR1_XANP2 2-(R)-hydroxypropyl-CoM dehydrogenase (Gene Name=xecD1)

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