Structure of PDB 5juz Chain F Binding Site BS01

Receptor Information
>5juz Chain F (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YAQEKQDFVQHFSQIVRVLTEHPEIGDAIARLKEVLEYNAIGGKYNRGLT
VVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRR
GQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQS
SYQTEIGQTLDLLTAPQNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAM
YMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQD
NKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVF
LQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
Ligand information
Ligand IDYL4
InChIInChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1
InChIKeyORNKDTLGUAHCGN-OAQYLSRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](c4ccc5c(c4)CCO5)P(=O)(O)O
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[CH](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
CACTVS 3.385Cc1ccc(cc1)c2sc3ncnc(N[C@@H](c4ccc5OCCc5c4)[P](O)(O)=O)c3c2
ACDLabs 12.01c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(c4ccc5c(c4)CCO5)P(=O)(O)O
FormulaC22 H20 N3 O4 P S
Name[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain5juz Chain F Residue 403 [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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PDB5juz Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K57 N59 F206 F239 D243 L344
Binding residue
(residue number reindexed from 1)		K44 N46 F192 F225 D229 L330
Annotation score1
Binding affinityMOAD: ic50=3uM
PDBbind-CN: -logKd/Ki=5.52,IC50=3uM
BindingDB: IC50=3000nM
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:5juz, PDBe:5juz, PDBj:5juz
PDBsum5juz
PubMed28208018
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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