Structure of PDB 6qii Chain A Binding Site BS03

Receptor Information

>6qii Chain A (length=437) Species: 1434108 (Methanosarcina barkeri MS)

TKVVEISPTTRLEGHSKLTLKVNDQGIVERGDWLSITPVRGIEKLAIGKT
MEQVPKIASRVCGICPIAHTLASTEAMEASIGCEIPTDAKLLRIILHAAN
RIHSHALHNILILPDFYIPGTEKKFNLFANEQPARSVMARIVRIREIAQT
IAAIAGGEAIHPSNPRIGGMYHNVSPRAKQKMADLAKECLVLVHEQMEFM
LDVIRNMQNREFVEVGGKQIPLPKKLGYHNQGVMATAPMYGSSSLDDNPT
WDFTRWKETRPWDWYMGEVTIDLEDPSYPIGGTTKVGTKANPQMESCTGV
PTYDGQPVEVGPRARLATFKNFDEKGTFAQHIARQMEYPDCCYTILNCLD
NLNTSGKVLADHIPQGDGSMGWAANEAPRGSNIHLARVKDGKVRWYDMLV
PTTWNFPTCSRALTGAPWQIAEMVVRAYDPCVSCATH

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 6qii Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qii X-ray Crystallography and Vibrational Spectroscopy Reveal the Key Determinants of Biocatalytic Dihydrogen Cycling by [NiFe] Hydrogenases.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): E44 M399 H438
• Binding residue (residue number reindexed from 1): E43 M398 H437
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R380 T403 C432 C435
• Catalytic site (residue number reindexed from 1): R379 T402 C431 C434
• Enzyme Commision number: 1.12.98.1: coenzyme F420 hydrogenase.

Gene Ontology

Molecular Function

• GO:0008901 ferredoxin hydrogenase activity
• GO:0016151 nickel cation binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050454 coenzyme F420 hydrogenase activity
• GO:0050660 flavin adenine dinucleotide binding
• GO:0051536 iron-sulfur cluster binding

External links

• PDB: RCSB:6qii, PDBe:6qii, PDBj:6qii
• PDBsum: 6qii
• PubMed: 31591784
• UniProt: A0A0E3QYL7