Structure of PDB 4lpg Chain F Binding Site BS01

Receptor Information
>4lpg Chain F (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYAQEKQDFVQHFSQIVRVLTEEMGHPEIGDAIARLKEVLEYNAIGGKY
NRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDS
SLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIE
LFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYL
PIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKI
GTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEEL
DLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIY
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 chain4lpg Chain F Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lpg Multistage screening reveals chameleon ligands of the human farnesyl pyrophosphate synthase: implications to drug discovery for neurodegenerative diseases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K57 N59 F206 F239 L344
Binding residue
(residue number reindexed from 1)		K49 N51 F198 F231 L336
Annotation score1
Binding affinityMOAD: Kd=55.6uM
PDBbind-CN: -logKd/Ki=4.25,Kd=55.6uM
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:4lpg, PDBe:4lpg, PDBj:4lpg
PDBsum4lpg
PubMed24911527
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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