Structure of PDB 5a8w Chain K Binding Site BS03

Receptor Information

>5a8w Chain K (length=442) Species: 145261 (Methanothermobacter wolfeii)

PMYEDRVDLYGADGKLLEEDVPLEAVSPLKNPTIANLVSDVKRSVAVNLA
GIEGSLRKAALGGKSNFIPGREVDLPIVENAEAIAEKIKKLVQTSEDDDT
NIRLINNGQQILVQVPTTRMGVAADYTVSALVTGAAVVQAIIDEFDVDMF
DANAVKTAVMGRYPQTVDFTGANLSTLLGPPVLLEGLGYGLRNIMANHVV
AITRKNTLNASALSSILEQTAMFETGDAVGAFERMHLLGLAYQGLNANNL
LFDLVKENGKGTVGTVIASLVERAIEDRVIKVAKEMTSGYKMYEPADWAL
WNAYAATGLLAATIVNVGAARAAQGVASTVLYYNDILEYETGLPGVDFGR
AMGTAVGFSFFSHSIYGGGGPGIFHGNHVVTRHSKGFALPCVAAAMCLDA
GTQMFSVEKTSGLIGSVYSEIDYFREPIVNVAKGAAEIKDQL

Ligand information

• Ligand ID: COM
• InChI: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
• InChIKey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: O[S](=O)(=O)CCS
  OpenEye OEToolkits 1.5.0: C(CS(=O)(=O)O)S
  ACDLabs 10.04: O=S(=O)(O)CCS
• Formula: C2 H6 O3 S2
• Name: 1-THIOETHANESULFONIC ACID
• ChEMBL: CHEMBL1098319
• DrugBank: DB09110
• ZINC: ZINC000003831040
• PDB chain: 5a8w Chain J Residue 1555

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a8w Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): F361 Y367
• Binding residue (residue number reindexed from 1): F360 Y366
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.8.4.1: coenzyme-B sulfoethylthiotransferase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0050524 coenzyme-B sulfoethylthiotransferase activity

Biological Process

• GO:0015948 methanogenesis

External links

• PDB: RCSB:5a8w, PDBe:5a8w, PDBj:5a8w
• PDBsum: 5a8w
• PubMed: 27467699
• UniProt: A0A1C7D1E4