Structure of PDB 3n45 Chain F Binding Site BS01

Receptor Information
>3n45 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 ID3N3
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-/m0/s1
InChIKeyBSOYWTITVKXHLM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
CACTVS 3.370OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O
CACTVS 3.370OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
ACDLabs 12.01O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
FormulaC17 H15 N O4
Name(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
ChEMBLCHEMBL1230160
DrugBank
ZINCZINC000000158774
PDB chain3n45 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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PDB3n45 Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		K57 N59 R60 F206 F239 Q242 L344 I348
Binding residue
(residue number reindexed from 1)		K50 N52 R53 F199 F232 Q235 L337 I341
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:3n45, PDBe:3n45, PDBj:3n45
PDBsum3n45
PubMed20711197
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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