Structure of PDB 2f94 Chain F Binding Site BS04

Receptor Information
>2f94 Chain F (length=342) 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
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY
Ligand information
Ligand IDBFQ
InChIInChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
FormulaC9 H23 N O7 P2
NameIBANDRONATE;
[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID
ChEMBLCHEMBL997
DrugBankDB00710
ZINCZINC000001533877
PDB chain2f94 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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PDB2f94 Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		F99 D103 R112 K200 Q240 D243 K257
Binding residue
(residue number reindexed from 1)		F92 D96 R105 K193 Q233 D236 K250
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.71,Ki=195nM
BindingDB: IC50=20nM,Ki=46nM
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:2f94, PDBe:2f94, PDBj:2f94
PDBsum2f94
PubMed16892359
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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