Structure of PDB 2zev Chain B Binding Site BS04

Receptor Information
>2zev Chain B (length=299) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMEAKIDELINNDPVWSSQNESLISKPYNHILLKNFRLNLIVQINRVMNL
PKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINT
ANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFL
PEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSHSLVPFINLLGIIYQ
IRDDYLNLKDFQMGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRI
LLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLP
Ligand information
Ligand IDB71
InChIInChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1
InChIKeyQYJHUOZDBUEKQC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1
OpenEye OEToolkits 1.5.0CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
FormulaC17 H32 N O7 P2
Name3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000049881425
PDB chain2zev Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zev Lipophilic bisphosphonates as dual farnesyl/geranylgeranyl diphosphate synthase inhibitors: an X-ray and NMR investigation
Resolution2.23 Å
Binding residue
(original residue number in PDB)		R44 H73 D80 R89 Q147 K174 F179 D214 K238
Binding residue
(residue number reindexed from 1)		R37 H66 D73 R82 Q140 K167 F172 D203 K223
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.-
2.5.1.1: dimethylallyltranstransferase.
2.5.1.10: (2E,6E)-farnesyl diphosphate synthase.
2.5.1.29: geranylgeranyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004161 dimethylallyltranstransferase activity
GO:0004311 farnesyltranstransferase activity
GO:0004337 geranyltranstransferase activity
GO:0004659 prenyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0015031 protein transport
GO:0016114 terpenoid biosynthetic process
GO:0033384 geranyl diphosphate biosynthetic process
GO:0033386 geranylgeranyl diphosphate biosynthetic process
GO:0045337 farnesyl diphosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zev, PDBe:2zev, PDBj:2zev
PDBsum2zev
PubMed19309137
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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