Structure of PDB 5a8w Chain K Binding Site BS01

Receptor Information

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

PMYEDRVDLYGADGKLLEEDVPLEAVSPLKNPTIANLVSDVKRSVAVNLA
GIEGSLRKAALGGKSNFIPGREVDLPIVENAEAIAEKIKKLVQTSEDDDT
NIRLINNGQQILVQVPTTRMGVAADYTVSALVTGAAVVQAIIDEFDVDMF
DANAVKTAVMGRYPQTVDFTGANLSTLLGPPVLLEGLGYGLRNIMANHVV
AITRKNTLNASALSSILEQTAMFETGDAVGAFERMHLLGLAYQGLNANNL
LFDLVKENGKGTVGTVIASLVERAIEDRVIKVAKEMTSGYKMYEPADWAL
WNAYAATGLLAATIVNVGAARAAQGVASTVLYYNDILEYETGLPGVDFGR
AMGTAVGFSFFSHSIYGGGGPGIFHGNHVVTRHSKGFALPCVAAAMCLDA
GTQMFSVEKTSGLIGSVYSEIDYFREPIVNVAKGAAEIKDQL

Ligand information

• Ligand ID: TP7
• InChI: InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
• InChIKey: JBJSVEVEEGOEBZ-SCZZXKLOSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
  OpenEye OEToolkits 1.7.6: CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
  CACTVS 3.385: C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
  CACTVS 3.385: C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
• Formula: C11 H22 N O7 P S
• Name: Coenzyme B;
  7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
• ZINC: ZINC000003869535
• PDB chain: 5a8w Chain J Residue 1553

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): Y367 G369 H379
• Binding residue (residue number reindexed from 1): Y366 G368 H378
• Annotation score: 3

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