Structure of PDB 4ue2 Chain S Binding Site BS01

Receptor Information

>4ue2 Chain S (length=544) Species: 878 (Solidesulfovibrio fructosivorans)

PTPQSTFTGPIVVDPITRIEGHLRIMVEVENGKVKDAWSSSQLFRGLEII
LKGRDPRDAQHFTQRACGVCTYVHALASSRCVDDAVKVSIPANARMMRNL
VMASQYLHDHLVHFYHLHALDWVDVTAALKADPNKAAKLAASIAPARPGN
SAKALKAVQDKLKAFVESGQLGIFTNAYFLGGHKAYYLPPEVDLIATAHY
LEALHMQVKAASAMAILGGKNPHTQFTVVGGCSNYQGLTKDPLANYLALS
KEVCQFVNECYIPDLLAVAGFYKDWGGIGGTSNYLAFGEFATDDSSPEKH
LATSQFPSGVITGRDLGKVDNVDLGAIYEDVKYSWYAPGGDGKHPYDGVT
DPKYTKLDDKDHYSWMKAPRYKGKAMEVGPLARTFIAYAKGQPDFKKVVD
MVLGKLSVPATALHSTLGRTAARGIETAIVCANMEKWIKEMADSGAKDNT
LCAKWEMPEESKGVGLADAPRGALSHWIRIKGKKIDNFQLVVPSTWNLGP
RGAQGDKSPVEEALIGTPIADPKRPVEILRTVHAFDPCIACGVH

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: 4ue2 Chain C Residue 1267

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ue2 [Nife]-Hydrogenases Revisited: Nickel-Carboxamido Bond Formation in a Variant with Accrued O2-Tolerance and a Tentative Re-Interpretation of Ni-Si States.
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): R70 H228
• Binding residue (residue number reindexed from 1): R65 H223
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.12.2.1: cytochrome-c3 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:0047806 cytochrome-c3 hydrogenase activity

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4ue2, PDBe:4ue2, PDBj:4ue2
• PDBsum: 4ue2
• PubMed: 25780984
• UniProt: P18188|PHNL_SOLFR Periplasmic [NiFe] hydrogenase large subunit (Gene Name=hydB)