Structure of PDB 2z4y Chain A Binding Site BS01

Receptor Information
>2z4y Chain A (length=291) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGRLNLIVQINRVMN
LPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIN
TANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDF
LPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSLVPFINLLGIIYQI
RDDYLNLKDFQKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRIL
LLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKND
Ligand information
Ligand ID252
InChIInChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyCOHUUYPEYRMWTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(O)(CCCCCCCC)P(=O)(O)O
CACTVS 3.341CCCCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC9 H22 O7 P2
Name(1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
ChEMBLCHEMBL110971
DrugBankDB06931
ZINCZINC000024951633
PDB chain2z4y Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z4y Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D80 R89 L143 K174 Q211 D214 K238
Binding residue
(residue number reindexed from 1)		D74 R83 L137 K168 Q199 D202 K222
Annotation score1
Binding affinityMOAD: ic50=0.71uM
PDBbind-CN: -logKd/Ki=6.15,IC50=0.71uM
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:2z4y, PDBe:2z4y, PDBj:2z4y
PDBsum2z4y
PubMed18800762
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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