Structure of PDB 3n1v Chain F Binding Site BS02

Receptor Information
>3n1v 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 ID3N1
InChIInChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyQNJIHQOPIPJYLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc2sc1ccc(Cl)cc1c2C
CACTVS 3.370Cc1c(CC(O)=O)sc2ccc(Cl)cc12
OpenEye OEToolkits 1.7.0Cc1c2cc(ccc2sc1CC(=O)O)Cl
FormulaC11 H9 Cl O2 S
Name(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
ChEMBLCHEMBL1230158
DrugBank
ZINCZINC000000162030
PDB chain3n1v Chain F Residue 354 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n1v Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		E318 Y322
Binding residue
(residue number reindexed from 1)		E311 Y315
Annotation score1
Binding affinityMOAD: ic50>500uM
PDBbind-CN: -logKd/Ki=3.30,IC50=500uM
BindingDB: IC50=>500000000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3n1v, PDBe:3n1v, PDBj:3n1v
PDBsum3n1v
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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