Structure of PDB 5dgn Chain F Binding Site BS01

Receptor Information
>5dgn 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 ID59Y
InChIInChI=1S/C20H13NO2/c22-20(23)18-12-11-14-7-4-10-17(19(14)21-18)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H,(H,22,23)
InChIKeyQMAYJELNBDAEMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2c3cccc4c3nc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc2cccc(c3cccc4ccccc34)c2n1
ACDLabs 12.01c1(cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4
FormulaC20 H13 N O2
Name8-(naphthalen-1-yl)quinoline-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000118077065
PDB chain5dgn Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dgn Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		Y10 K57 N59 R60 T63 F206 F239 L344 K347 I348
Binding residue
(residue number reindexed from 1)		Y3 K50 N52 R53 T56 F199 F232 L337 K340 I341
Annotation score1
Binding affinityMOAD: ic50=1.2uM
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:5dgn, PDBe:5dgn, PDBj:5dgn
PDBsum5dgn
PubMed26381451
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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