Structure of PDB 1rqj Chain A Binding Site BS03

Receptor Information
>1rqj Chain A (length=299) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFPQQLEACVKQANQALSRFIAPLPFQNTPVVETMQYGALLGGKRLRPF
LVYATGHMFGVSTNTLDAPAAAVECIHAYSLIHDDLPAMDDDDLRRGLPT
CHVKFGEANAILAGDALQTLAFSILSDADMPEVSDRDRISMISELASASG
IAGMCGGQALDLDAEGKHVPLDALERIHRHKTGALIRAAVRLGALSAGDK
GRRALPVLDKYAESIGLAFQVQDDILDVVGDTATLGKRQGADQQLGKSTY
PALLGLEQARKKARDLIDDARQSLKQLAEQSLDTSALEALADYIIQRNK
Ligand information
Ligand IDIPE
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChIKeyNUHSROFQTUXZQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(OP(=O)(O)O)(OCC\C(=C)C)O
OpenEye OEToolkits 1.5.0CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O7 P2
Name3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
ISOPENTENYL PYROPHOSPHATE
ChEMBLCHEMBL356362
DrugBankDB04714
ZINCZINC000008215654
PDB chain1rqj Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rqj Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G65 K66 R69 H98 R117 T203 F240 D244
Binding residue
(residue number reindexed from 1)		G44 K45 R48 H77 R96 T182 F219 D223
Annotation score5
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:1rqj, PDBe:1rqj, PDBj:1rqj
PDBsum1rqj
PubMed14672944
UniProtP22939|ISPA_ECOLI Farnesyl diphosphate synthase (Gene Name=ispA)

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