Structure of PDB 6g94 Chain S Binding Site BS03

Receptor Information
>6g94 Chain S (length=296) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKPRIPVVWIHGLECTGCTESFIRSAHPLAKDVILSLISLDYDDTLMAAA
GTQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRA
AAGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPI
PDVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFV
QSWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGC
AENGFWDRGSFYSRVVDIPQMGTHSTADTVGLTALGVVAAAVGVHA
Ligand information
Ligand IDER2
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]S[Fe]S[Fe]1
OpenEye OEToolkits 2.0.6S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34
FormulaFe4 S4
NameFe4S4
ChEMBL
DrugBank
ZINC
PDB chain6g94 Chain S Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6g94 X-ray structural, functional and computational studies of the O2-sensitive E. coli hydrogenase-1 C19G variant reveal an unusual [4Fe-4S] cluster.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C17 G19 C20 G113 C115 C120 C149 P150
Binding residue
(residue number reindexed from 1)		C15 G17 C18 G111 C113 C118 C147 P148
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006113 fermentation
GO:0009061 anaerobic respiration
GO:0009267 cellular response to starvation
GO:0019645 anaerobic electron transport chain
GO:1902421 hydrogen metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0044569 [Ni-Fe] hydrogenase complex
GO:0098567 periplasmic side of plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6g94, PDBe:6g94, PDBj:6g94
PDBsum6g94
PubMed29888350
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

[Back to BioLiP]