Structure of PDB 3n46 Chain F Binding Site BS01

Receptor Information
>3n46 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 ID3N5
InChIInChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
InChIKeyBSOYWTITVKXHLM-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
CACTVS 3.370OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
CACTVS 3.370OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
ACDLabs 12.01O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O
FormulaC17 H15 N O4
Name(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
ChEMBLCHEMBL551821
DrugBank
ZINCZINC000000158775
PDB chain3n46 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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PDB3n46 Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K57 N59 R60 T63 F239 L344 K347 I348
Binding residue
(residue number reindexed from 1)		K50 N52 R53 T56 F232 L337 K340 I341
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,IC50=50uM
BindingDB: IC50=5.0e+4nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3n46, PDBe:3n46, PDBj:3n46
PDBsum3n46
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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