Structure of PDB 5djp Chain F Binding Site BS01
Receptor Information
>5djp Chain F (length=343) Species:
9606
(Homo sapiens) [
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DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGK
YNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMD
SSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLI
ELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFY
LPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGK
IGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEE
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYK
Ligand information
Ligand ID
5BJ
InChI
InChI=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)
InChIKey
QVAVQSOUZBBMKK-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 12.01
c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4
OpenEye OEToolkits 1.9.2
c1ccc2c(c1)cccc2c3cccc4c3cc([nH]4)C(=O)O
CACTVS 3.385
OC(=O)c1[nH]c2cccc(c2c1)c3cccc4ccccc34
Formula
C19 H13 N O2
Name
4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
ZINC000263620956
PDB chain
5djp Chain F Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
5djp
Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Resolution
2.4 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 score
1
Binding affinity
PDBbind-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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:5djp
,
PDBe:5djp
,
PDBj:5djp
PDBsum
5djp
PubMed
26381451
UniProt
P14324
|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)
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