Structure of PDB 4cmb Chain C Binding Site BS02

Receptor Information

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

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: UEN
• InChI: InChI=1S/C18H20FN5/c19-12-8-6-11(7-9-12)14-10-21-16-15(14)17(24-18(20)23-16)22-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H4,20,21,22,23,24)
• InChIKey: QQJUCGSYNBAQMI-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F
  CACTVS 3.385: Nc1nc2[nH]cc(c3ccc(F)cc3)c2c(NC4CCCCC4)n1
  ACDLabs 12.01: Fc4ccc(c3c1c(nc(nc1NC2CCCCC2)N)nc3)cc4
• Formula: C18 H20 F N5
• Name: N4-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• ChEMBL: CHEMBL3318806
• ZINC: ZINC000222800950
• PDB chain: 4cmb Chain C Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cmb Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): R14 S95 F97 Y174
• Binding residue (residue number reindexed from 1): R13 S94 F96 Y155
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.56uM

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