Structure of PDB 2f67 Chain B Binding Site BS01

Receptor Information

>2f67 Chain B (length=158) Species: 5691 (Trypanosoma brucei)

HHHHHHMRKIYIAGPAVFNPDMGASYYNKVRELLKKENVMPLIPTDNEAT
EALDIRQKNIQMIKDCDAVIADLSPFRGHEPDCGTAFEVGCAAALNKMVL
TFTSDRRNMREKYGSGVDKDNLRVEGFGLPFNLMLYDGVEVFDSFESAFK
YFLANFPS

Ligand information

• Ligand ID: 12B
• InChI: InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)
• InChIKey: GPYLCFQEKPUWLD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: O=C1Nc2cccc3cccc1c23
  OpenEye OEToolkits 1.5.0: c1cc2cccc3c2c(c1)C(=O)N3
  ACDLabs 10.04: O=C3c2cccc1cccc(c12)N3
• Formula: C11 H7 N O
• Name: BENZO[CD]INDOL-2(1H)-ONE
• ChEMBL: CHEMBL217045
• ZINC: ZINC000000162129
• PDB chain: 2f67 Chain A Residue 382

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2f67 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): V19 P46 E50 I57 N61
• Binding residue (residue number reindexed from 1): V17 P44 E48 I55 N59
• 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:2f67, PDBe:2f67, PDBj:2f67
• PDBsum: 2f67
• PubMed: 17004709
• UniProt: Q57VC7