Structure of PDB 3dnf Chain A Binding Site BS01

Receptor Information
>3dnf Chain A (length=281) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVDIIIAEHAGFCFGVKRAVKLAEESLKESQGKVYTLGPIIHNPQEVNRL
KNLGVFPSQGEEFKEGDTVIIRSHGIPPEKEEALRKKGLKVIDATCPYVK
AVHEAVCQLTREGYFVVLVGEKNHPEVIGTLGYLRACNGKGIVVETLEDI
GEALKHERVGIVAQTTQNEEFFKEVVGEIALWVKEVKVINTICNATSLRQ
ESVKKLAPEVDVMIIIGGKNSGNTRRLYYISKELNPNTYHIETAEELQPE
WFRGVKRVGISAGASTPDWIIEQVKSRIQEI
Ligand information
Ligand IDF3S
InChIInChI=1S/3Fe.4S
InChIKeyFCXHZBQOKRZXKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]2S[Fe]1S2
OpenEye OEToolkits 2.0.7S1[Fe]2S[Fe]3[S]2[Fe]1S3
FormulaFe3 S4
NameFE3-S4 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3dnf Chain A Residue 2302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dnf Structure of (E)-4-Hydroxy-3-methyl-but-2-enyl Diphosphate Reductase, the Terminal Enzyme of the Non-Mevalonate Pathway.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		C13 G15 C96 T165 C193 A195
Binding residue
(residue number reindexed from 1)		C13 G15 C96 T165 C193 A195
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.7.4: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0051745 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0050992 dimethylallyl diphosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3dnf, PDBe:3dnf, PDBj:3dnf
PDBsum3dnf
PubMed19035630
UniProtO67625|ISPH_AQUAE 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Gene Name=ispH)

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