Structure of PDB 8aio Chain A Binding Site BS07

Receptor Information
>8aio Chain A (length=573) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTIIINGVQFNTDEDTTILKFARDNNIDISALCFLNNCNNDINKCEICT
VEVEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGP
CNRRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLC
GRCVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIAC
PVAALSEKSHMDRVKNALNAPEKHVIVAMAPSVRASIGELFNMGFGVDVT
GKIYTALRQLGFDKIFDINFGADMTIMEEATELVQRIENNGPFPMFTSCC
PGWVRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTV
TVMPCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLED
SEADPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRG
LNGIKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACH
GGCVNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVK
MYQNYFGKPGEGRAHEILHFKYK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8aio Chain A Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8aio Cyanide Binding to [FeFe]-Hydrogenase Stabilizes the Alternative Configuration of the Proton Transfer Pathway.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		N40 D42
Binding residue
(residue number reindexed from 1)		N40 D42
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8aio, PDBe:8aio, PDBj:8aio
PDBsum8aio
PubMed36464641
UniProtP29166|PHF1_CLOPA Iron hydrogenase 1

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