Structure of PDB 5jv2 Chain F Binding Site BS03

Receptor Information
>5jv2 Chain F (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YAQEKQDFVQHFSQIVRVLTEPEIGDAIARLKEVLEYNAIGGKYNRGLTV
VVAFRELVPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQ
ICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSY
QTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMY
MAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPKIGTDIQDNKCSW
LVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEE
DSYSHIMALIEQYAAPLPPAVFLGLARKIYK
Ligand information
Ligand ID6O3
InChIInChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)
InChIKeyYOCFRXSVLBRCJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O
ACDLabs 12.01O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O
FormulaC14 H13 N2 O3 P S
Name{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
ChEMBLCHEMBL4093973
DrugBank
ZINC
PDB chain5jv2 Chain F Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jv2 Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y322 R346
Binding residue
(residue number reindexed from 1)		Y303 R327
Annotation score1
Binding affinityMOAD: ic50~100uM
PDBbind-CN: -logKd/Ki=4.00,IC50~100uM
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:5jv2, PDBe:5jv2, PDBj:5jv2
PDBsum5jv2
PubMed28208018
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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