Structure of PDB 1rqi Chain A Binding Site BS04

Receptor Information
>1rqi Chain A (length=300) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDFPQQLEACVKQANQALSRFIAPLPFQNTPVVETMQYGALLGGKRLRP
FLVYATGHMFGVSTNTLDAPAAAVECIHAYSLIHDDLPAMDDDDLRRGLP
TCHVKFGEANAILAGDALQTLAFSILSDADMPEVSDRDRISMISELASAS
GIAGMCGGQALDLDAEGKHVPLDALERIHRHKTGALIRAAVRLGALSAGD
KGRRALPVLDKYAESIGLAFQVQDDILDVVGDTATLGKRQGADQQLGKST
YPALLGLEQARKKARDLIDDARQSLKQLAEQSLDTSALEALADYIIQRNK
Ligand information
Ligand IDIPR
InChIInChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKeyIPFXNYPSBSIFOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341CC(C)CCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CC(C)CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(O)O)(OCCC(C)C)O
OpenEye OEToolkits 1.5.0CC(C)CCO[P@@](=O)(O)OP(=O)(O)O
FormulaC5 H14 O7 P2
NameISOPENTYL PYROPHOSPHATE
ChEMBL
DrugBankDB02508
ZINCZINC000002579357
PDB chain1rqi Chain A Residue 501 [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)		G65 K66 R69 H98 R117 F240 D244
Binding residue
(residue number reindexed from 1)		G45 K46 R49 H78 R97 F220 D224
Annotation score3
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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