Structure of PDB 5djp Chain F Binding Site BS01

Receptor Information
>5djp 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 ID5BJ
InChIInChI=1S/C19H13NO2/c21-19(22)18-11-16-15(9-4-10-17(16)20-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-11,20H,(H,21,22)
InChIKeyQVAVQSOUZBBMKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2c3cccc4c3cc([nH]4)C(=O)O
CACTVS 3.385OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34
FormulaC19 H13 N O2
Name4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000263620956
PDB chain5djp 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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PDB5djp Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Resolution2.4 Å
Binding residue
(original residue number in PDB)
K57 N59 R60 F206 F239 L344 K347
Binding residue
(residue number reindexed from 1)
K50 N52 R53 F199 F232 L337 K340
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.15,IC50=7.1uM
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:5djp, PDBe:5djp, PDBj:5djp
PDBsum5djp
PubMed26381451
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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