Structure of PDB 5fuv Chain A Binding Site BS02

Receptor Information

>5fuv Chain A (length=173) Species: 5691 (Trypanosoma brucei)

HGRIELIIGPMFAGKTTELMRRVQRHKHAQRSCYIIKYTGDTRHDQRALT
ANVSVSNLHDVGDEWRKYDVIAVDEGQFFPDVAAFCSKAADSGKVVIVSA
LDADYLQEPFEEICLLVSRADSVVKLSAVCMECHNRKASFTYRTVKSDER
KLVGGSDMYMSVCRSCYETKRNM

Ligand information

• Ligand ID: THM
• InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
• InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
  CACTVS 3.341: CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
  ACDLabs 10.04: O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
  CACTVS 3.341: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
  OpenEye OEToolkits 1.5.0: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
• Formula: C10 H14 N2 O5
• Name: THYMIDINE;
  DEOXYTHYMIDINE;
  2'-DEOXYTHYMIDINE
• ChEMBL: CHEMBL52609
• DrugBank: DB04485
• ZINC: ZINC000000025672
• PDB chain: 5fuv Chain A Residue 1388

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fuv Cell Cycle Regulation and Novel Structural Features of Thymidine Kinase, an Essential Enzyme in Trypanosoma Brucei.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): M214 E286 F289 L312 D315 Y316 T352 R361 K362 L363 V364 G365 Y370
• Binding residue (residue number reindexed from 1): M11 E75 F78 L101 D104 Y105 T141 R150 K151 L152 V153 G154 Y159
• Annotation score: 5

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