Structure of PDB 4ci0 Chain A Binding Site BS01

Receptor Information

>4ci0 Chain A (length=385) Species: 145263 (Methanothermobacter marburgensis)

SERIVISPTSRQEGHAELVMEVDDEGIVTKGRYFSITPVRGLEKMVTGKA
PETAPVMVQRICGVCPIPHTLASVEAIDDSLDIEVPKAGRLLRELTLAAH
HVNSHAIHHFLIAPDFVPENLMADAINSVSEIRKNAQYVVDMVAGEGIHP
SDVRIGGMADNITELARKRLYARLKQLKPKVNEHVELMIGLIEDKGLPEG
LGVHNQPTLASHQIYGDRTKFDLDRFTEIMPESWYDDPEIAKRACSTIPL
YDGRNVEVGPRARMVEFQGFKERGVVAQHVARALEMKTALSRAIEILDEL
DTSAPVRADFDERGTGKLGIGAIEAPRGLDVHMAKVENGKIQFYSALVPT
TWNIPTMGPATEGFHHEYGPHVIRAYDPCLSCATH

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: 4ci0 Chain A Residue 1387

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ci0 Atomic Model of the F420-Reducing [Nife] Hydrogenase by Electron Cryo-Electron Microscopy Using a Direct Electron Detector.
• Resolution: 3.36 Å
• Binding residue (original residue number in PDB): C66 P350 C383
• Binding residue (residue number reindexed from 1): C65 P349 C382
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E14 C63 C66 H70 R328 T351 C380 C383
• Catalytic site (residue number reindexed from 1): E13 C62 C65 H69 R327 T350 C379 C382
• 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:4ci0, PDBe:4ci0, PDBj:4ci0
• PDBsum: 4ci0
• PubMed: 24569482
• UniProt: D9PYF9