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Structure of PDB 8xhr Chain C Binding Site BS01

Receptor Information
>8xhr Chain C (length=288) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYSSPPTNLRSLRDRLTQVAERQGVVFGRLQRHVAMIVVAQFAATLTDDT
GAPLLLVKGGSSLELRRGIPDSRTSKAFDTVARRDIELIHEQLADAGETG
WEGFTAIFTAPEEIDVPGMPVKPRRFTAKLSYRGRAFATVPIEVSSVEAG
NADQFDTLTSDALGLVGVPAAVAVPCMTIPWQIAQKLHAVTAVLEEPKVN
DRAHDLVDLQLLEGLLLDADLMPTRSACIAIFEARAQHPWPPRVATLPHW
PLIYAGALEGLDHLELARTVDAAAQAVQRFVARIDRAT
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain8xhr Chain C Residue 401 [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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PDB8xhr Substrate specificity of Mycobacterium tuberculosis terminal nucleotidyltransferase toxin MenT3
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K61 G62 R76 K79 D82 M122 Q185 Q188 K189 A192 R205 H207 R238
Binding residue
(residue number reindexed from 1)		K58 G59 R73 K76 D79 M119 Q182 Q185 K186 A189 R202 H204 R235
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links

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