Structure of PDB 1rqi Chain B Binding Site BS03

Receptor Information
>1rqi Chain B (length=298) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPQQLEACVKQANQALSRFIAPLPFQNTPVVETMQYGALLGGKRLRPFL
VYATGHMFGVSTNTLDAPAAAVECIHAYSLIHDDLPAMDDDDLRRGLPTC
HVKFGEANAILAGDALQTLAFSILSDADMPEVSDRDRISMISELASASGI
AGMCGGQALDLDAEGKHVPLDALERIHRHKTGALIRAAVRLGALSAGDKG
RRALPVLDKYAESIGLAFQVQDDILDVVGDTATLGKRQGADQQLGKSTYP
ALLGLEQARKKARDLIDDARQSLKQLAEQSLDTSALEALADYIIQRNK
Ligand information
Ligand IDDST
InChIInChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyZWFWSISPSBLNGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=CCSP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 2.0.7CC(=CCS[P@@](=O)(O)OP(=O)(O)O)C
ACDLabs 12.01OP(O)(=O)OP(O)(=O)SC\C=C(\C)C
CACTVS 3.385CC(C)=CCS[P](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O6 P2 S
NameDIMETHYLALLYL S-THIOLODIPHOSPHATE;
DMASPP;
DMAPP;
DMADP;
Dimethylallyl pyrophosphate;
dimethylallyl diphosphate;
isoprenyl pyrophosphate
ChEMBL
DrugBank
ZINC
PDB chain1rqi Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rqi Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis
Resolution2.42 Å
Binding residue
(original residue number in PDB)		S101 D105 R116 M175 Q179 K202 D244 K258
Binding residue
(residue number reindexed from 1)		S79 D83 R94 M153 Q157 K180 D222 K236
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0033384 geranyl diphosphate biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:1rqi, PDBe:1rqi, PDBj:1rqi
PDBsum1rqi
PubMed14672944
UniProtP22939|ISPA_ECOLI Farnesyl diphosphate synthase (Gene Name=ispA)

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