Structure of PDB 3n49 Chain F Binding Site BS01

Receptor Information
>3n49 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 ID3N4
InChIInChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
InChIKeySGZIYCCHNHOYKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O
ACDLabs 12.01O=C(O)Cc1c3c(sc1)ccc2ccccc23
CACTVS 3.370OC(=O)Cc1csc2ccc3ccccc3c12
FormulaC14 H10 O2 S
Namenaphtho[2,1-b]thiophen-1-ylacetic acid
ChEMBL
DrugBank
ZINCZINC000058638452
PDB chain3n49 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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PDB3n49 Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K57 N59 R60 T63 F206 L344 K347 I348
Binding residue
(residue number reindexed from 1)		K50 N52 R53 T56 F199 L337 K340 I341
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7uM
BindingDB: IC50=7e+3nM
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:3n49, PDBe:3n49, PDBj:3n49
PDBsum3n49
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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