Structure of PDB 4uxj Chain E Binding Site BS02

Receptor Information

>4uxj Chain E (length=170) Species: 5664 (Leishmania major)

RGRIELIIGPMFAGKTTELMRRVKREIHARRSCFVIKYSKDTRYDEHNVA
SAQAAVSQLTEVRDTWKRFDVLAIDEGQFFSDLVDFCNTAADAGKVVMVS
ALDGDYRRKPFGQICELVPYCEAVDKLTAVCMMCHEQPACFTRRTVNVEQ
QELIGGADMYIATCRECYSK

Ligand information

• Ligand ID: TTP
• InChI: InChI=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
• InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=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 3.341: CC1=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 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
  OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
  CACTVS 3.341: CC1=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
• Formula: C10 H17 N2 O14 P3
• Name: THYMIDINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL363559
• DrugBank: DB02452
• ZINC: ZINC000008215959
• PDB chain: 4uxj Chain E Residue 1181

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uxj Structural and Kinetic Characterization of Thymidine Kinase from Leishmania Major.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): M13 F14 G16 K17 T18 E85 F88 L111 D114 Y115 T151 Q160 L162 G164 Y169
• Binding residue (residue number reindexed from 1): M11 F12 G14 K15 T16 E76 F79 L102 D105 Y106 T142 Q151 L153 G155 Y160
• Annotation score: 3
• Binding affinity: PDBbind-CN: -logKd/Ki=5.42,IC50=3.8uM

Enzymatic activity

• Enzyme Commision number: 2.7.1.21: thymidine kinase.

Gene Ontology

Molecular Function

• GO:0004797 thymidine kinase activity
• GO:0005524 ATP binding

External links

• PDB: RCSB:4uxj, PDBe:4uxj, PDBj:4uxj
• PDBsum: 4uxj
• PubMed: 25978379
• UniProt: Q4QC75