Structure of PDB 6ond Chain D Binding Site BS03

Receptor Information
>6ond Chain D (length=627) Species: 881 (Nitratidesulfovibrio vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKTIRSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPACKFCELGTTCR
NCIMGPCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHGR
DLIETLEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADLV
TICYNDFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRTH
MGCDNDHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNLG
VLRKDAVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLCC
TGNELLMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAACY
HTRFVTTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARVD
IPSQPVSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNPK
IRQDSANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGLA
AVCRSLGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPEW
YSEKAAAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAFM
VEPDPVKAADMLEAHIVARRARLGLTS
Ligand information
Ligand IDXCC
InChIInChI=1S/4Fe.Ni.4S
InChIKeyQGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Fe]S[Fe]S[Fe]S[Fe]S[Ni]
OpenEye OEToolkits 2.0.7S1[Fe]2[S]([Fe]3[S]2[Fe]1[S]3[Ni])[Fe]
OpenEye OEToolkits 2.0.7S1[Fe]2[S@@]([Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe]
FormulaFe4 Ni S4
NameFE(4)-NI(1)-S(4) CLUSTER;
C CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6ond Chain D Residue 702 [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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PDB6ond Structural insight into metallocofactor maturation in carbon monoxide dehydrogenase.
Resolution1.723 Å
Binding residue
(original residue number in PDB)		H266 C302 H319 C340 G447 C448 C478 C519 Y553 S554 K556
Binding residue
(residue number reindexed from 1)		H264 C300 H317 C338 G445 C446 C476 C517 Y551 S552 K554
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.4: anaerobic carbon-monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004601 peroxidase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ond, PDBe:6ond, PDBj:6ond
PDBsum6ond
PubMed31296570
UniProtQ72A99

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