Structure of PDB 8a6t Chain E Binding Site BS06

Receptor Information
>8a6t Chain E (length=630) Species: 2325 (Thermoanaerobacter kivui) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVKLKSIQELENLREKIKEAKKKEKIVIRICGGTGCRASGSLAVRDELVK
VLKREGFANVDVNLSSDCLENTSEVHVKMTGCQGFCAQGPLMTIEPLGVF
YVGVKPEDVEEIVEKSIKKNEIIERLLYHDPATGKTYVKRDENPFYAKQT
RLVLKHCGTVDPASVYDYIAEGGYSAIAKALTMDRKQIIDEVIKSGLRGR
GGAGFPTGEKWLGAYKNQSPKKYIICNGDEGDPGAFMDRSVMEGDPHKVI
EGMMIGAYAIGSDEGYIYVRAEYPLAVQMLRKAIEECEKLGLLGDNILGT
GFSFRLHVREGAGAFVCGESTALTYSIEGKRGMPRVRPPRTNECGLWEMP
TVLNNVETFACIPEIILNGGEWFASIGTPTSTGTKIFALSGKVNRTGLVE
VPMGLKLRELIFDIGGGIANNKKFKAVQLGGPSGGCVPESQLDLPIDFDS
LSKAGAIMGSGGVVVVDEDTCMVDFAKFFTNFIVEESCGKCIPCREGNKK
MLEILERITEGKGKEGDIELLEELGDVIISASLCGLGKTAPNPVLSTIKH
FRDEYEAHIRDKKCPAGACQALAAYKIDPGKCIGCGKCVKVCPVGAISGE
KKKPHVIDQSKCIKCGACAENCPKGAIYKG
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 chain8a6t Chain E Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a6t Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		C582 I583 C585 C588 C622 K624 A626 I627
Binding residue
(residue number reindexed from 1)		C582 I583 C585 C588 C622 K624 A626 I627
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.1.3: hydrogen dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050583 hydrogen dehydrogenase (NADP+) activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a6t, PDBe:8a6t, PDBj:8a6t
PDBsum8a6t
PubMed36811855
UniProtA0A097ATG4

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