Structure of PDB 5dgs Chain F Binding Site BS01

Receptor Information
>5dgs 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 ID5A7
InChIInChI=1S/C23H19N2O4P/c1-15(26)24-19-13-17-9-10-18(11-12-30(27,28)29)25-23(17)22(14-19)21-8-4-6-16-5-2-3-7-20(16)21/h2-14H,1H3,(H,24,26)(H2,27,28,29)/b12-11+
InChIKeyYXNCZDLAUQFYPO-VAWYXSNFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)C=CP(=O)(O)O
CACTVS 3.385CC(=O)Nc1cc2ccc(C=C[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
ACDLabs 12.01O=P(O)([C@H]=[C@H]c2ccc1cc(cc(c1n2)c3cccc4ccccc34)NC(C)=O)O
CACTVS 3.385CC(=O)Nc1cc2ccc(/C=C/[P](O)(O)=O)nc2c(c1)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2CC(=O)Nc1cc2ccc(nc2c(c1)c3cccc4c3cccc4)/C=C/P(=O)(O)O
FormulaC23 H19 N2 O4 P
Name{(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
ChEMBL
DrugBank
ZINCZINC000118079470
PDB chain5dgs 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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PDB5dgs A General Strategy for Targeting Drugs to Bone.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		Y10 G56 K57 N59 R60 T63 R113 F206 F239 Q242 L344 K347 I348 K350
Binding residue
(residue number reindexed from 1)		Y3 G49 K50 N52 R53 T56 R106 F199 F232 Q235 L337 K340 I341 K343
Annotation score1
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:5dgs, PDBe:5dgs, PDBj:5dgs
PDBsum5dgs
PubMed26457482
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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