Structure of PDB 3n3l Chain F Binding Site BS01

Receptor Information
>3n3l 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 IDMS0
InChIInChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyQCXJFLREQGIACT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc1c2ccc(OC)cc2oc1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)occ2CC(=O)O
CACTVS 3.370COc1ccc2c(CC(O)=O)coc2c1
FormulaC11 H10 O4
Name(6-methoxy-1-benzofuran-3-yl)acetic acid
ChEMBLCHEMBL1234470
DrugBank
ZINCZINC000000161694
PDB chain3n3l 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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PDB3n3l Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		N59 R60 T63 F206 F239 L344 K347
Binding residue
(residue number reindexed from 1)		N52 R53 T56 F199 F232 L337 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:3n3l, PDBe:3n3l, PDBj:3n3l
PDBsum3n3l
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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