Structure of PDB 5odi Chain E Binding Site BS01

Receptor Information
>5odi Chain E (length=297) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIATTWLGGCSGCHISLLDLHEELLNLLENVELVHCPVLMDVKEIPDEV
EVALIEGGIRNEENLEIAKEMRERAKIVIAFGTCAAFGGVPGLGNLYSND
ELLDKAYKTTITTKNDDGIIPNEEVPELVSRVKPLSEVIEVDYFIPGCPP
NPEMIAEVVKALLEGKEPELPKKNLCEECARKKSEEGVAIETIKRNYEGN
PDPEKCLLEQGYICLGIATREGCGAPCPSSGVPCSGCSGPTDAVVDQGAK
MISALCSDFGIDNDRDVDPMILPKSIKDKIGSFYKFTLPSAFVPIRL
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5odi Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5odi Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C12 G14 C15 E57 C85 C149 P150
Binding residue
(residue number reindexed from 1)		C11 G13 C14 E56 C84 C148 P149
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.1.2: hydrogen dehydrogenase.
1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
GO:0047985 hydrogen dehydrogenase activity
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:5odi, PDBe:5odi, PDBj:5odi
PDBsum5odi
PubMed28818947
UniProtA0A2D0TC99

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