Structure of PDB 2cfc Chain B Binding Site BS02

Receptor Information

>2cfc Chain B (length=250) Species: 78245 (Xanthobacter autotrophicus Py2)

MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAY
ADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLH
TTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFP
GRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQP
ELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI

Ligand information

• Ligand ID: KPC
• InChI: InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
• InChIKey: CRNXHFXAXBWIRH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)CSCCS(=O)(=O)O
  CACTVS 3.341: CC(=O)CSCC[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)CCSCC(=O)C
• Formula: C5 H10 O4 S2
• Name: (2-[2-KETOPROPYLTHIO]ETHANESULFONATE
• DrugBank: DB03163
• ZINC: ZINC000001532281
• PDB chain: 2cfc Chain B Residue 1252

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2cfc Structural Basis for Stereoselectivity in the (R)-and (S)-Hydroxypropylthioethanesulfonate Dehydrogenases.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T91 F149 R152 Y155 M187 R196
• Binding residue (residue number reindexed from 1): T91 F149 R152 Y155 M187 R196
• Annotation score: 5

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

External links

• PDB: RCSB:2cfc, PDBe:2cfc, PDBj:2cfc
• PDBsum: 2cfc
• PubMed: 16846226
• UniProt: Q56840|HCDR1_XANP2 2-(R)-hydroxypropyl-CoM dehydrogenase (Gene Name=xecD1)