Structure of PDB 4clx Chain A Binding Site BS02

Receptor Information

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

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A

Ligand information

• Ligand ID: Q0K
• InChI: InChI=1S/C13H12N4O/c1-7-2-4-8(5-3-7)9-6-15-11-10(9)12(18)17-13(14)16-11/h2-6H,1H3,(H4,14,15,16,17,18)
• InChIKey: ZVGJANRRWBZTJO-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C
  CACTVS 3.385: Cc1ccc(cc1)c2c[nH]c3N=C(N)NC(=O)c23
  OpenEye OEToolkits 1.7.6: Cc1ccc(cc1)c2c[nH]c3c2C(=O)NC(=N3)N
• Formula: C13 H12 N4 O
• Name: 2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
• ChEMBL: CHEMBL3318496
• ZINC: ZINC000222800223
• PDB chain: 4clx Chain A Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4clx 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 Y174 P210 W221
• Binding residue (residue number reindexed from 1): S94 F96 Y157 P193 W204
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.2uM

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