Structure of PDB 3t0f Chain A Binding Site BS01

Receptor Information
>3t0f Chain A (length=314) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHGSMQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYV
VDSLRERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDAT
CPLVTKVHMEVARASRRGEESILIGHAGHPDVEGTMGQYSNPEGGMYLVE
SPDDVWKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDD
ICYATTNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLI
DDAKDIQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEG
REENIVFEVPKELR
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 chain3t0f Chain A Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t0f Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C12 G14 C96 L98 T167 C197
Binding residue
(residue number reindexed from 1)		C17 G19 C101 L103 T172 C202
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:0042380 hydroxymethylbutenyl pyrophosphate reductase activity
GO:0046872 metal ion binding
GO:0051538 3 iron, 4 sulfur cluster 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
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3t0f, PDBe:3t0f, PDBj:3t0f
PDBsum3t0f
PubMed22137895
UniProtP62623|ISPH_ECOLI 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Gene Name=ispH)

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