Structure of PDB 5a8k Chain A Binding Site BS03

Receptor Information

>5a8k Chain A (length=548) Species: 145261 (Methanothermobacter wolfeii)

ADKLFINALKKKFEESPEEKKTTFYTLGGWKQSERKTEFVNAGKEVAEKR
GIPQYNPDIGTPLGQRVLMPYQVSTTDTYVEGDDLHFVNNAAMQQLWDDI
RRTVIVGLNHAHAVIEKRLGKEVTPETITHYLETVNHAMPGAAVVQEHMV
ETHPALVADSYVKVFTGNDEIADEIDPAFVIDINKQFPEDQAETLKAEVG
DGIWQVVRIPTIVSRTCDGATTSRWSAMQIGMSMISAYKQAAGEAATGDF
AYAAKHAEVIHMGTYLPVRRARGENEPGGVPFGYLADICQSSRVNYDDPV
RVSLDVVATGAMLYDQIWLGSYMSGGVGFTQYATAAYTDNILDDFTYFGK
EYVEDKYGLCEAPNTMDTVLDIATEVTFYGLEQYEEYPALLEDQFGGSQR
AAVVAAAAGCSTAFATGNAQTGLSGWYLSMYLHKEQHSRLGFYGYDLQDQ
CGASNVFSIRGDEGLPLELRGPNYPNYAMNVGHQGEYAGISQAPHAARGD
AFVFNPLVKIAFADDNLVFDFTNVRGEFAKGALREFEPAGERALITPA

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 5a8k Chain A Residue 562

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a8k Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
• Resolution: 1.41 Å
• Binding residue (original residue number in PDB): E190 E194
• Binding residue (residue number reindexed from 1): E189 E193
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Q147 Y333 G445
• Catalytic site (residue number reindexed from 1): Q146 Y332 G444
• Enzyme Commision number: 2.8.4.1: coenzyme-B sulfoethylthiotransferase.

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0050524 coenzyme-B sulfoethylthiotransferase activity

Biological Process

• GO:0015948 methanogenesis

External links

• PDB: RCSB:5a8k, PDBe:5a8k, PDBj:5a8k
• PDBsum: 5a8k
• PubMed: 27467699
• UniProt: H7CHY1