Structure of PDB 3n3l Chain F Binding Site BS02

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 2 [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)		L315 E318 E319 Y322
Binding residue
(residue number reindexed from 1)		L308 E311 E312 Y315
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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