Structure of PDB 2q16 Chain B Binding Site BS01

Receptor Information
>2q16 Chain B (length=193) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVVLATGNVGKVRELASLLSDFGLDIVAQTDLGVDSAEETGLTFIENAIL
KARHAAKVTALPAIADASGLAVDVLGGAPGIYSARYSGEDATDQKNLQKL
LETMKDVPDDQRQARFHCVLVYLRHAEDPTPLVCHGSWPGVITREPAGTG
GFGYDPIFFVPSEGKTAAELTREEKSAISHRGQALKLLLDALR
Ligand information
Ligand IDITT
InChIInChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyHAEJPQIATWHALX-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
FormulaC10 H15 N4 O14 P3
NameINOSINE 5'-TRIPHOSPHATE;
INOSINE TRIPHOSPHATE
ChEMBLCHEMBL1233686
DrugBank
ZINCZINC000008215530
PDB chain2q16 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2q16 Molecular basis of the antimutagenic activity of the house-cleaning inosine triphosphate pyrophosphatase RdgB from Escherichia coli.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T8 N10 K13 E41 K53 S70 S85 A86 F118 F154 G155 Y156 D157 K177 H182 R183
Binding residue
(residue number reindexed from 1)		T6 N8 K11 E39 K51 S68 S83 A84 F116 F152 G153 Y154 D155 K175 H180 R181
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.1.66: XTP/dITP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0016787 hydrolase activity
GO:0017111 ribonucleoside triphosphate phosphatase activity
GO:0035870 dITP diphosphatase activity
GO:0036220 ITP diphosphatase activity
GO:0036222 XTP diphosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
Biological Process
GO:0009117 nucleotide metabolic process
GO:0009143 nucleoside triphosphate catabolic process
GO:0009146 purine nucleoside triphosphate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2q16, PDBe:2q16, PDBj:2q16
PDBsum2q16
PubMed17976651
UniProtP52061|IXTPA_ECOLI dITP/XTP pyrophosphatase (Gene Name=rdgB)

[Back to BioLiP]