Structure of PDB 2z4w Chain A Binding Site BS03

Receptor Information
>2z4w Chain A (length=292) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKNFRLNLIVQINRVMN
LPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIN
TANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDF
LPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLLGII
YQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRI
LLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKND
Ligand information
Ligand ID749
InChIInChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
InChIKeySQERRIVHBWCION-IWGRKNQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P(=O)(O)O)C\C=C(/C)CC\C=C(/C)C
FormulaC21 H38 O6 P2
Name[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
ChEMBLCHEMBL258994
DrugBank
ZINCZINC000029123084
PDB chain2z4w Chain A Residue 1101 [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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PDB2z4w Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R44 H73 D80 R89 L143 Q147 K174 Y210 D214 K238
Binding residue
(residue number reindexed from 1)		R38 H67 D74 R83 L137 Q141 K168 Y201 D205 K223
Annotation score2
Binding affinityMOAD: ic50=0.98uM
PDBbind-CN: -logKd/Ki=6.01,IC50=0.98uM
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:2z4w, PDBe:2z4w, PDBj:2z4w
PDBsum2z4w
PubMed18800762
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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