Structure of PDB 4cma Chain B Binding Site BS02

Receptor Information

>4cma Chain B (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: M2N
• InChI: InChI=1S/C18H15N5/c19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)21-17(14)23-18(20)22-16/h1-10H,(H5,19,20,21,22,23)
• InChIKey: ALHDUYCWXQUVGC-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N
  CACTVS 3.385: Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)n1
  ACDLabs 12.01: n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4)N
• Formula: C18 H15 N5
• Name: 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318820
• ZINC: ZINC000196693451
• PDB chain: 4cma Chain B Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cma Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): S95 F97 D161 M163 Y174 G205 V206 L209
• Binding residue (residue number reindexed from 1): S94 F96 D143 M145 Y156 G187 V188 L191
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.59uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D143 Y156 K160
• 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:4cma, PDBe:4cma, PDBj:4cma
• PDBsum: 4cma
• PubMed: 25007262
• UniProt: O76290