Structure of PDB 5a4m Chain S Binding Site BS03

Receptor Information

>5a4m Chain S (length=263) Species: 1403831 (Escherichia coli str. K-12 substr. MC4100)

KPRIPVVWIHGLECTCCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAG
TQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAA
AGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIP
DVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQ
SWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCA
ENGFWDRGSFYSR

Ligand information

• Ligand ID: SF3
• InChI: InChI=1S/4Fe.3S
• InChIKey: QQACTBFBZNWJMV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe]
  OpenEye OEToolkits 2.0.7: S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe]
  CACTVS 3.385: [Fe]S[Fe]S[Fe]S[Fe]
• Formula: Fe4 S3
• Name: FE4-S3 CLUSTER
• PDB chain: 5a4m Chain S Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a4m Mechanism of Hydrogen Activation by [Nife] Hydrogenases.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): C17 C19 C20 T114 C115 C120 C149
• Binding residue (residue number reindexed from 1): C14 C16 C17 T111 C112 C117 C146
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C149 C249 C252
• Catalytic site (residue number reindexed from 1): C146 C246 C249
• Enzyme Commision number: 1.12.99.6: hydrogenase (acceptor).

Gene Ontology

Molecular Function

• GO:0008901 ferredoxin hydrogenase activity
• GO:0051536 iron-sulfur cluster binding

Cellular Component

• GO:0009375 ferredoxin hydrogenase complex

External links

• PDB: RCSB:5a4m, PDBe:5a4m, PDBj:5a4m
• PDBsum: 5a4m
• PubMed: 26619250
• UniProt: P69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)