Structure of PDB 4jvj Chain F Binding Site BS01

Receptor Information
>4jvj 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 ID1MV
InChIInChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeySFWLGYOMOJOLFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)c2sc3ncnc(NC([P](O)(O)=O)[P](O)(O)=O)c3c2
ACDLabs 12.01O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C)P(=O)(O)O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O
FormulaC14 H15 N3 O6 P2 S
Name({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
ChEMBLCHEMBL2347862
DrugBank
ZINCZINC000095602470
PDB chain4jvj Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jvj Thienopyrimidine Bisphosphonate (ThPBP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase: Optimization and Characterization of the Mode of Inhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F99 D103 M106 R112 T167 Q171 K200 T201 Y204 Q240 D243
Binding residue
(residue number reindexed from 1)		F92 D96 M99 R105 T160 Q164 K193 T194 Y197 Q233 D236
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,IC50=22nM
BindingDB: IC50=390nM,Kd=3200nM
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:4jvj, PDBe:4jvj, PDBj:4jvj
PDBsum4jvj
PubMed23998921
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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