Structure of PDB 2e94 Chain A Binding Site BS02

Receptor Information
>2e94 Chain A (length=303) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKNKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQI
NRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGV
PSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDI
YWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSGHSLVPFI
NLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTK
GQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNM
IKN
Ligand information
Ligand ID364
InChIInChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)/p+1
InChIKeySFGYQDTXSJEVCC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(c1ccccc1)ccc2)c3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2)c3ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341OC(C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
FormulaC19 H20 N O7 P2
Name3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM
ChEMBLCHEMBL200335
DrugBank
ZINCZINC000013643037
PDB chain2e94 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e94 Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V69 H73 D80 R89 L178 F179 Y210 Q211 K238
Binding residue
(residue number reindexed from 1)		V68 H72 D79 R88 L177 F178 Y207 Q208 K235
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Ki=0.01uM
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:2e94, PDBe:2e94, PDBj:2e94
PDBsum2e94
PubMed17535895
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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