Structure of PDB 5odq Chain E Binding Site BS02

Receptor Information
>5odq Chain E (length=298) 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
MISALCSDFGIDNDRDVDPMILPKSIKDKIGSFYKFTLPSAFVPIRLK
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 chain5odq Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5odq Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L176 C224 P227 C228 C235 S236 G237 C238 S239
Binding residue
(residue number reindexed from 1)		L175 C223 P226 C227 C234 S235 G236 C237 S238
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:5odq, PDBe:5odq, PDBj:5odq
PDBsum5odq
PubMed28818947
UniProtA0A2D0TC99

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