Structure of PDB 4cmi Chain B Binding Site BS02

Receptor Information

>4cmi Chain B (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: M4V
• InChI: InChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)
• InChIKey: QRTLRDCVNXIKGA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N
  ACDLabs 12.01: Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4
  CACTVS 3.385: NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1
• Formula: C18 H13 Br N4 O
• Name: 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
• ChEMBL: CHEMBL3318815
• ZINC: ZINC000222801304
• PDB chain: 4cmi Chain B Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cmi Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): S95 F97 D161 M163 Y174 L209
• Binding residue (residue number reindexed from 1): S94 F96 D144 M146 Y157 L192
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.23uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D144 Y157 K161
• 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:4cmi, PDBe:4cmi, PDBj:4cmi
• PDBsum: 4cmi
• PubMed: 25007262
• UniProt: O76290