Structure of PDB 1rqj Chain B Binding Site BS04

Receptor Information
>1rqj 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 IDRIS
InChIInChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyIIDJRNMFWXDHID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cc1cccnc1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC7 H11 N O7 P2
Name1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID;
Risedronate
ChEMBLCHEMBL923
DrugBankDB00884
ZINCZINC000001531009
PDB chain1rqj Chain B Residue 903 [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)		D105 R116 Q179 K202 T203 D244 K258
Binding residue
(residue number reindexed from 1)		D83 R94 Q157 K180 T181 D222 K236
Annotation score1
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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