Structure of PDB 4nfi Chain F Binding Site BS01

Receptor Information
>4nfi Chain F (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVYAQEKQDFVQHFSQIVRVLTEMGHPEIGDAIARLKEVLEYNAIGGKYN
RGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSS
LTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIEL
FLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLP
IAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIG
TDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELD
LPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK
Ligand information
Ligand IDJD5
InChIInChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
InChIKeyQCLQOQRSHDMFKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
CACTVS 3.370O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O
FormulaC15 H18 N2 O7 P2
Name[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
ChEMBLCHEMBL2088339
DrugBank
ZINCZINC000084739116
PDB chain4nfi Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4nfi Crystallographic and thermodynamic characterization of phenylaminopyridine bisphosphonates binding to human farnesyl pyrophosphate synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F98 F99 D103 M106 R112 Q171 K200 T201 D243 K257
Binding residue
(residue number reindexed from 1)		F89 F90 D94 M97 R103 Q162 K191 T192 D234 K248
Annotation score1
Binding affinityBindingDB: IC50=16nM
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:4nfi, PDBe:4nfi, PDBj:4nfi
PDBsum4nfi
PubMed29036218
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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