Structure of PDB 2z50 Chain A Binding Site BS01

Receptor Information
>2z50 Chain A (length=282) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLLIVQINRVMNLPKDQL
AIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMY
FRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIP
TQEMYLNMVMNKTGGLFRLTLRLMEALSPSLVPFINLLGIIYQIRDDYLN
LKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKD
IKLKLIQILEFDTNSLAYTKNFINQLVNMIKN
Ligand information
Ligand ID028
InChIInChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyIJEGNOYPWRBKAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
FormulaC7 H18 O7 P2
Name(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
ChEMBLCHEMBL55264
DrugBankDB06830
ZINCZINC000024951879
PDB chain2z50 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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PDB2z50 Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
Resolution2.01 Å
Binding residue
(original residue number in PDB)		D80 R89 Q147 K174 Q211 K238
Binding residue
(residue number reindexed from 1)		D68 R77 Q135 K162 Q193 K214
Annotation score1
Binding affinityMOAD: ic50=11.22uM
PDBbind-CN: -logKd/Ki=4.95,IC50=11.22uM
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:2z50, PDBe:2z50, PDBj:2z50
PDBsum2z50
PubMed18800762
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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