Structure of PDB 2v2q Chain B Binding Site BS05

Receptor Information
>2v2q Chain B (length=270) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLR
VETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSS
NLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEV
LEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIIS
GEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGA
SEELKKAAKMRGWKVVELEL
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain2v2q Chain B Residue 1276 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2v2q Synthesis and Characterization of Cytidine Derivatives that Inhibit the Kinase Ispe of the Non-Mevalonate Pathway for Isoprenoid Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G92 T171 G237 S238
Binding residue
(residue number reindexed from 1)		G94 T173 G239 S240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K9 D130
Catalytic site (residue number reindexed from 1) K11 D132
Enzyme Commision number 2.7.1.148: 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0050515 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol kinase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0016310 phosphorylation
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2v2q, PDBe:2v2q, PDBj:2v2q
PDBsum2v2q
PubMed18033714
UniProtO67060|ISPE_AQUAE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (Gene Name=ispE)

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