Structure of PDB 2qxx Chain B Binding Site BS01

Receptor Information
>2qxx Chain B (length=189) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLLSDRDLRAEISSGRLGIDPFDDTLVQPSSIDVRLDCLFRVFNNTRYTH
IDPAKQQDELTSLVQPVDGEPFVLHPGEFVLGSTLELFTLPDNLAGRLEG
KSSLGRLGLLTHSTAGFIDPGFSGHITLELSNVANLPITLWPGMKIGQLC
MLRLTSPSEHPYGSSRAGSKYQGQRGPTPSRSYQNFIRS
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain2qxx Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qxx Mechanism of dTTP inhibition of the bifunctional dCTP deaminase:dUTPase encoded by Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A115 G116 F117 D119 F122 I126 T127 Y162 S169 K170
Binding residue
(residue number reindexed from 1)		A115 G116 F117 D119 F122 I126 T127 Y162 S169 K170
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S102 R106 A115 F117 E129
Catalytic site (residue number reindexed from 1) S102 R106 A115 F117 E129
Enzyme Commision number 3.5.4.30: dCTP deaminase (dUMP-forming).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004170 dUTP diphosphatase activity
GO:0008829 dCTP deaminase activity
GO:0016787 hydrolase activity
GO:0033973 dCTP deaminase (dUMP-forming) activity
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0006229 dUTP biosynthetic process
GO:0009117 nucleotide metabolic process
GO:0015949 nucleobase-containing small molecule interconversion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qxx, PDBe:2qxx, PDBj:2qxx
PDBsum2qxx
PubMed18164314
UniProtP9WP17|DCDB_MYCTU dCTP deaminase, dUMP-forming (Gene Name=dcd)

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