Structure of PDB 3n1v Chain F Binding Site BS01

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 1 [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)		K57 N59 R60 S205 F206 F239 K347
Binding residue
(residue number reindexed from 1)		K50 N52 R53 S198 F199 F232 K340
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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