Structure of PDB 4kl8 Chain L Binding Site BS01

Receptor Information

>4kl8 Chain L (length=489) Species: 525897 (Desulfomicrobium baculatum DSM 4028)

GKVKISIDPLTRVEGHLKIEVEVKDGKVVDAKCSGGMFRGFEQILRGRDP
RDSSQIVQRICGVCPTAHCTASVMAQDDAFGVKVTTNGRITRNLIFGANY
LQSHILHFYHLAALDYVKGPDVSPFVPRYANADLLTDRIKDGAKADATNT
YGLNQYLKALEIRRICHEMVAMFGGRMPHVQGMVVGGATEIPTADKVAEY
AARFKEVQKFVIEEYLPLIYTLGSVYTDLFETGIGWKNVIAFGVFPEDDD
YKTFLLKPGVYIDGKDEEFDSKLVKEYVGHSFFDHSAPGGLHYSVGETNP
NPDKPGAYSFVKAPRYKDKPCEVGPLARMWVQNPELSPVGQKLLKELYGI
EAKNFRDLGDKAFSIMGRHVARAEETWLTAVAVEKWLKQVQPGAETYVKS
EIPDAAEGTGFTEAPRGALLHYLKIKDKKIENYQIVSATLWNANPRDDMG
QRGPIEEALIGVPVPDIKNPVNVGRLVRSYDPALGCAVH

Ligand information

• Ligand ID: SF4
• InChI: InChI=1S/4Fe.4S
• InChIKey: LJBDFODJNLIPKO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
  CACTVS 3.385: S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
• Formula: Fe4 S4
• Name: IRON/SULFUR CLUSTER
• PDB chain: 4kl8 Chain S Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kl8 Structural foundations for the O2 resistance of Desulfomicrobium baculatum [NiFeSe]-hydrogenase.
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): R68 H188
• Binding residue (residue number reindexed from 1): R59 H179
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): R425 T448 A492 C495
• Catalytic site (residue number reindexed from 1): R416 T439 A483 C486
• Enzyme Commision number: 1.12.99.6: hydrogenase (acceptor).

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4kl8, PDBe:4kl8, PDBj:4kl8
• PDBsum: 4kl8
• PubMed: 23811828
• UniProt: C7LN88