Structure of PDB 4cm6 Chain D Binding Site BS02

Receptor Information

>4cm6 Chain D (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: AOB
• InChI: InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+
• InChIKey: WPTUPLITBGLORN-VOTSOKGWSA-N
• SMILES:
  ACDLabs 12.01: N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N
  CACTVS 3.385: NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1
  CACTVS 3.385: NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1
• Formula: C15 H11 N5 O
• Name: (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• ChEMBL: CHEMBL3318208
• ZINC: ZINC000222800581
• PDB chain: 4cm6 Chain D Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cm6 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S95 F97 M163 C168 Y174 W221
• Binding residue (residue number reindexed from 1): S94 F96 M144 C149 Y155 W202
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.137uM

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:4cm6, PDBe:4cm6, PDBj:4cm6
• PDBsum: 4cm6
• PubMed: 25007262
• UniProt: O76290