Structure of PDB 2f64 Chain B Binding Site BS01

Receptor Information

>2f64 Chain B (length=158) Species: 5691 (Trypanosoma brucei)

HHHHHHMRKIYIAGPAVFNPDMGASYYNKVRELLKKENVMPLIPTDNEAT
EALDIRQKNIQMIKDCDAVIADLSPFRGHEPDCGTAFEVGCAAALNKMVL
TFTSDRRNMREKYGSGVDKDNLRVEGFGLPFNLMLYDGVEVFDSFESAFK
YFLANFPS

Ligand information

• Ligand ID: 12Q
• InChI: InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
• InChIKey: QYEMNJMSULGQRD-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN1c2ccccc2C=CC1=O
  CACTVS 3.341: CN1C(=O)C=Cc2ccccc12
  ACDLabs 10.04: O=C2C=Cc1c(cccc1)N2C
• Formula: C10 H9 N O
• Name: 1-METHYLQUINOLIN-2(1H)-ONE;
  1-METHYL-2-QUINOLONE
• ChEMBL: CHEMBL216146
• DrugBank: DB04580
• ZINC: ZINC000000336851
• PDB chain: 2f64 Chain A Residue 472

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2f64 Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E127 N134 L135 M136
• Binding residue (residue number reindexed from 1): E125 N132 L133 M134
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.4.2.6: nucleoside deoxyribosyltransferase.

Gene Ontology

Molecular Function

• GO:0070694 deoxyribonucleoside 5'-monophosphate N-glycosidase activity

Biological Process

• GO:0009159 deoxyribonucleoside monophosphate catabolic process

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:2f64, PDBe:2f64, PDBj:2f64
• PDBsum: 2f64
• PubMed: 17004709
• UniProt: Q57VC7