Structure of PDB 3n1w Chain F Binding Site BS01

Receptor Information
>3n1w 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 ID3N2
InChIInChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKeyQQKKTOPRRGBBCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c(cs2)CC(=O)O
CACTVS 3.370OC(=O)Cc1csc2ccc(Cl)cc12
ACDLabs 12.01O=C(O)Cc1c2cc(Cl)ccc2sc1
FormulaC10 H7 Cl O2 S
Name(5-chloro-1-benzothiophen-3-yl)acetic acid
ChEMBLCHEMBL1230159
DrugBank
ZINCZINC000000162019
PDB chain3n1w 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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PDB3n1w Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		N59 R60 S205 F206 F239 K347
Binding residue
(residue number reindexed from 1)		N52 R53 S198 F199 F232 K340
Annotation score1
Binding affinityPDBbind-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:3n1w, PDBe:3n1w, PDBj:3n1w
PDBsum3n1w
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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