Structure of PDB 4cle Chain A Binding Site BS03

Receptor Information

>4cle Chain A (length=252) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

Ligand information

• Ligand ID: JR2
• InChI: InChI=1S/C10H13N5/c11-10-13-8-7(3-4-12-8)9(14-10)15-5-1-2-6-15/h3-4H,1-2,5-6H2,(H3,11,12,13,14)
• InChIKey: AZLCKCSXUACTMA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1c[nH]c2c1c(nc(n2)N)N3CCCC3
  CACTVS 3.385: Nc1nc2[nH]ccc2c(n1)N3CCCC3
  ACDLabs 12.01: n1c(nc(c2ccnc12)N3CCCC3)N
• Formula: C10 H13 N5
• Name: 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• ChEMBL: CHEMBL3318486
• ZINC: ZINC000205037570
• PDB chain: 4cle Chain A Residue 1271

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cle Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): F97 D161 C168 G205 W221
• Binding residue (residue number reindexed from 1): F96 D145 C152 G189 W205
• Annotation score: 1
• Binding affinity: MOAD: Ki=4.2uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D145 Y158 K162
• 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:4cle, PDBe:4cle, PDBj:4cle
• PDBsum: 4cle
• PubMed: 25007262
• UniProt: O76290