Structure of PDB 2f9k Chain F Binding Site BS04

Receptor Information
>2f9k 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 chain2f9k Chain F Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f9k Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		D103 R112 Q171 K200 T201 D243 K257
Binding residue
(residue number reindexed from 1)		D96 R105 Q164 K193 T194 D236 K250
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.07,Ki=85.9nM
BindingDB: 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:2f9k, PDBe:2f9k, PDBj:2f9k
PDBsum2f9k
PubMed16892359
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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