Structure of PDB 5jsy Chain B Binding Site BS02

Receptor Information

>5jsy Chain B (length=482) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough)

TGRTTIAIDPVTRIEGHLKAEVVVENGKVVDARLSGGMYRGFETILRGRD
PRDASQIVQRICGVCPTAHSTASVLALDEAFGAKVPNNGRITRNLIFGAN
YLQSHILHFYHLSAQDFVQGPDTAPFVPRFPKSDLRLSKELNKAGVDQYI
EALEVRRICHEMVALFGGRMPHVQGQVVGGATEIPTKEKLVEYAARFKKV
RDFVEQKYVPVVYTIGSKYKDMFKVGQGFKAALCVGAFPLDNSGKKHLFM
PGVYAKGKDMPFDPSKIKEYVKYSWFAEETTGLNYKEGKTIPAPDKAGAY
SFVKAPRYDGLSLEVGPLARMWVNNPELSPVGKKLLKDLFGISAKKFRDL
GEEAAFSLMGRHVARAEETYYMLGAIEGWLKEIKAGEDTVVMPAVPASAE
GTGFTEAPRGSLLHYVKVKDSKIDNYQIVSASLWNCNPRDDMGQRGAVEE
ALIGIPVDDIQNPVNVARLIRAFDPULGCAVH

Ligand information

• Ligand ID: FCO
• InChI: InChI=1S/2CN.CO.Fe/c3*1-2;
• InChIKey: VBQUCMTXYFMTTE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(#N)[Fe](=C=O)C#N
  ACDLabs 10.04: N#C\[Fe](C#N)=C=O
  CACTVS 3.341: O=C=[Fe](C#N)C#N
• Formula: C3 Fe N2 O
• Name: CARBONMONOXIDE-(DICYANO) IRON
• PDB chain: 5jsy Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jsy The direct role of selenocysteine in [NiFeSe] hydrogenase maturation and catalysis.
• Resolution: 1.04 Å
• Binding residue (original residue number in PDB): C78 A420 P421 R422 S445 C489 C492
• Binding residue (residue number reindexed from 1): C65 A407 P408 R409 S432 C476 C479
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E28 C75 C78 H82 R422 S445 U489 C492
• Catalytic site (residue number reindexed from 1): E15 C62 C65 H69 R409 S432 U476 C479
• Enzyme Commision number: 1.12.7.2: ferredoxin hydrogenase.

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0008901 ferredoxin hydrogenase activity
• GO:0016151 nickel cation binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5jsy, PDBe:5jsy, PDBj:5jsy
• PDBsum: 5jsy
• PubMed: 28319099
• UniProt: Q72AS3