Structure of PDB 4n1z Chain F Binding Site BS05

Receptor Information
>4n1z Chain F (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYAQEKQDFVQHFSQIVRVLTHPEIGDAIARLKEVLEYNAIGGKYNRGLT
VVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRR
GQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQS
SYQTEIGQTLDLLTAPQGNLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMY
MAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDN
KCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFL
QYEEDSYSHIMALIEQYAAPLPPAVFLGLARKI
Ligand information
Ligand IDN1Z
InChIInChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)
InChIKeyAZKPHAACXOXPFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)CC(O)(P(=O)(O)O)P(=O)(O)[O-]
ACDLabs 12.01[O-]P(=O)(O)C(O)(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC[n+]1ccn(c1)C[C@@](O)(P(=O)(O)O)P(=O)(O)[O-]
CACTVS 3.385CCCCCCCC[n+]1ccn(C[C](O)([P](O)(O)=O)[P](O)([O-])=O)c1
CACTVS 3.385CCCCCCCC[n+]1ccn(C[C@@](O)([P](O)(O)=O)[P](O)([O-])=O)c1
FormulaC13 H26 N2 O7 P2
Namehydrogen [(1S)-1-hydroxy-2-(3-octyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
ChEMBLCHEMBL2338360
DrugBank
ZINC
PDB chain4n1z Chain F Residue 406 [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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PDB4n1z A combination therapy for KRAS-driven lung adenocarcinomas using lipophilic bisphosphonates and rapamycin.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F99 D103 D107 R112 Q171 K200 D243 K257
Binding residue
(residue number reindexed from 1)		F86 D90 D94 R99 Q158 K185 D228 K242
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.14,Ki=0.72nM
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:4n1z, PDBe:4n1z, PDBj:4n1z
PDBsum4n1z
PubMed25411474
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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