Structure of PDB 3n46 Chain F Binding Site BS02

Receptor Information
>3n46 Chain F (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGK
YNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMD
SSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLI
ELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFY
LPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGK
IGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEE
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
Ligand information
Ligand IDZOL
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyXRASPMIURGNCCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
OpenEye OEToolkits 1.5.0c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC5 H10 N2 O7 P2
NameZOLEDRONIC ACID;
(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
ChEMBLCHEMBL924
DrugBankDB00399
ZINCZINC000003803652
PDB chain3n46 Chain F Residue 354 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n46 Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D103 R112 Q171 K200 T201 Q240 D243 K257
Binding residue
(residue number reindexed from 1)		D96 R105 Q164 K193 T194 Q233 D236 K250
Annotation score1
Binding affinityBindingDB: IC50=100nM,Ki=85.9nM
Enzymatic activity
Enzyme Commision number 2.5.1.1: dimethylallyltranstransferase.
2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008299 isoprenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3n46, PDBe:3n46, PDBj:3n46
PDBsum3n46
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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