Structure of PDB 5fuw Chain A Binding Site BS01

Receptor Information

>5fuw Chain A (length=168) Species: 5691 (Trypanosoma brucei)

AHGRIELIIGPMFAGKTTELMRRVQRHKHAQRSCYIIKYTGDTLTANVSV
SNLHDVGDEWRKYDVIAVDEGQFFPDVAAFCSKAADSGKVVIVSALDADY
LQEPFEEICLLVSRADSVVKLSAVCMECHNRKASFTYRTVKSDERKLVGG
SDMYMSVCRSCYETKRNM

Ligand information

• Ligand ID: QBT
• InChI: InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6-,7+,8+/m0/s1
• InChIKey: PGRQANKWVMVANW-RULNZFCNSA-N
• SMILES:
  CACTVS 3.352: C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
  OpenEye OEToolkits 1.6.1: CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
  OpenEye OEToolkits 1.6.1: C[C@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
  CACTVS 3.352: C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
• Formula: C10 H17 N2 O8 P
• Name: [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
• PDB chain: 5fuw Chain A Residue 1386

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fuw Cell Cycle Regulation and Novel Structural Features of Thymidine Kinase, an Essential Enzyme in Trypanosoma Brucei.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): M214 K218 E286 F289 L312 D315 Y316 R361 K362 L363 V364 G365 Y370
• Binding residue (residue number reindexed from 1): M12 K16 E70 F73 L96 D99 Y100 R145 K146 L147 V148 G149 Y154
• Annotation score: 2

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:5fuw, PDBe:5fuw, PDBj:5fuw
• PDBsum: 5fuw
• PubMed: 27426054
• UniProt: Q38CF2