Structure of PDB 2e5x Chain A Binding Site BS01

Receptor Information
>2e5x Chain A (length=185) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIFFITSNPGKVREVANFLGTFGIEIVQLKHEYPEIQAEKLEDVVDFGI
SWLKGKVPEPFMIEDSGLFIESLKGFPGVYSSYVYRTIGLEGILKLMEGA
EDRRAYFKSVIGFYIDGKAYKFSGVTWGRISNEKRGTHGFGYDPIFIPEG
SQKTFAEMTIEEKNALSHRGKALKAFFEWLKVNLK
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 chain2e5x Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e5x Structure of nucleotide triphosphate pyrophosphatase from pyrococcus horikoshii OT3
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T7 S8 N9 K12 D65 S66 S81 S82 F107 F140 Y142 D143 K163 H168 R169
Binding residue
(residue number reindexed from 1)		T7 S8 N9 K12 D65 S66 S81 S82 F107 F140 Y142 D143 K163 H168 R169
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.1.66: XTP/dITP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide 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: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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2e5x, PDBe:2e5x, PDBj:2e5x
PDBsum2e5x
PubMed
UniProtO59580|IXTPA_PYRHO dITP/XTP pyrophosphatase (Gene Name=PH1917)

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