Structure of PDB 4cm3 Chain C Binding Site BS02

Receptor Information

>4cm3 Chain C (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: KP2
• InChI: InChI=1S/C12H11N5/c13-10-9-8(7-4-2-1-3-5-7)6-15-11(9)17-12(14)16-10/h1-6H,(H5,13,14,15,16,17)
• InChIKey: LEOTWBKRAWDNPV-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1nc(N)c2c([nH]cc2c3ccccc3)n1
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
  ACDLabs 12.01: n1c(c2c(nc1N)ncc2c3ccccc3)N
• Formula: C12 H11 N5
• Name: 5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318803
• ZINC: ZINC000038997834
• PDB chain: 4cm3 Chain C Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm3 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 P210
• Binding residue (residue number reindexed from 1): S94 F96 Y155 P191
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.4uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159
• Enzyme Commision number: 1.5.1.33: pteridine reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:4cm3, PDBe:4cm3, PDBj:4cm3
• PDBsum: 4cm3
• PubMed: 25007262
• UniProt: O76290