Structure of PDB 8aio Chain B Binding Site BS01

Receptor Information
>8aio Chain B (length=573) Species: 1501 (Clostridium pasteurianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIIINGVQFNTDEDTTILKFARDNNIDISALCFLNNCNNDINKCEICTV
EVEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGPC
NRRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLCG
RCVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIACP
VAALSEKSHMDRVKNALNAPEKHVIVAMAPSVRASIGELFNMGFGVDVTG
KIYTALRQLGFDKIFDINFGADMTIMEEATELVQRIENNGPFPMFTSCCP
GWVRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTVT
VMPCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLEDS
EADPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRGL
NGIKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACHG
GCVNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVKM
YQNYFGKPGEGRAHEILHFKYKK
Ligand information
Ligand IDMHX
InChIInChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;2*-1;;;;;2*+1
InChIKeyHQBPXMLEPWPPEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
OpenEye OEToolkits 2.0.7C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C-]#[O+])([C-]#N)[C-]#[O+]
FormulaC8 H5 Fe2 N3 O4 S2
NameBinuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)
ChEMBL
DrugBank
ZINC
PDB chain8aio Chain B Residue 601 [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)		A230 P231 S232 C299 P324 Q325 M353 P354 K358 F417 M497 C503
Binding residue
(residue number reindexed from 1)		A229 P230 S231 C298 P323 Q324 M352 P353 K357 F416 M496 C502
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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