Structure of PDB 2z7i Chain A Binding Site BS02

Receptor Information
>2z7i Chain A (length=313) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINR
VMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPS
TINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYW
RDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLL
GIIYQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEI
LRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNENKYLP
DELLYIIDHLSEL
Ligand information
Ligand ID742
InChIInChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
InChIKeyQCMHKGWUOSRYCF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O
FormulaC16 H38 O6 P3
Name(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
ChEMBL
DrugBankDB07221
ZINCZINC000016052649
PDB chain2z7i Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z7i Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R44 H73 D80 R89 K174 F179 T182 I203 Q211 D214 K238
Binding residue
(residue number reindexed from 1)		R41 H70 D77 R86 K171 F176 T179 I197 Q205 D208 K226
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.10uM
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:2z7i, PDBe:2z7i, PDBj:2z7i
PDBsum2z7i
PubMed18800762
UniProtQ12051|GGPPS_YEAST Geranylgeranyl pyrophosphate synthase BTS1 (Gene Name=BTS1)

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