Structure of PDB 4p0w Chain A Binding Site BS02

Receptor Information
>4p0w Chain A (length=346) 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
LDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK
Ligand information
Ligand IDZOL
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyXRASPMIURGNCCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cn1ccnc1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
OpenEye OEToolkits 1.5.0c1cn(cn1)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC5 H10 N2 O7 P2
NameZOLEDRONIC ACID;
(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
ChEMBLCHEMBL924
DrugBankDB00399
ZINCZINC000003803652
PDB chain4p0w Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p0w Taxodione and arenarone inhibit farnesyl diphosphate synthase by binding to the isopentenyl diphosphate site.
Resolution2.406 Å
Binding residue
(original residue number in PDB)		D103 R112 K200 T201 D243 K257
Binding residue
(residue number reindexed from 1)		D96 R105 K193 T194 D236 K250
Annotation score1
Binding affinityBindingDB: IC50=100nM,Ki=85.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) K57 F98 D103 D107 R112 D174 K200 F239 D243 D244
Catalytic site (residue number reindexed from 1) K50 F91 D96 D100 R105 D167 K193 F232 D236 D237
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:4p0w, PDBe:4p0w, PDBj:4p0w
PDBsum4p0w
PubMed24927548
UniProtP14324|FPPS_HUMAN Farnesyl pyrophosphate synthase (Gene Name=FDPS)

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