Structure of PDB 4cm1 Chain A Binding Site BS02

Receptor Information

>4cm1 Chain A (length=251) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: IQW
• InChI: InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)
• InChIKey: OKAZKDKAGZDUKA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
  OpenEye OEToolkits 1.7.6: Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
  ACDLabs 12.01: n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N
• Formula: C13 H13 N5
• Name: 5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318801
• ZINC: ZINC000222800303
• PDB chain: 4cm1 Chain A Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm1 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 Y174 L209 P210 W221
• Binding residue (residue number reindexed from 1): S94 F96 D144 Y157 L192 P193 W204
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.32uM

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:4cm1, PDBe:4cm1, PDBj:4cm1
• PDBsum: 4cm1
• PubMed: 25007262
• UniProt: O76290