Structure of PDB 4cmk Chain D Binding Site BS02

Receptor Information

>4cmk Chain D (length=250) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: FQW
• InChI: InChI=1S/C20H18N4O/c21-20-23-18-16(19(25)24-20)15(12-11-13-7-3-1-4-8-13)17(22-18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H4,21,22,23,24,25)
• InChIKey: YBOPRCBPMVVKCJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)CCc4ccccc4
  CACTVS 3.385: NC1=Nc2[nH]c(c(CCc3ccccc3)c2C(=O)N1)c4ccccc4
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)CCc2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
• Formula: C20 H18 N4 O
• Name: 2-amino-5-phenethyl-6-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
• ChEMBL: CHEMBL3318816
• ZINC: ZINC000222801484
• PDB chain: 4cmk Chain D Residue 1270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cmk Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S95 F97 D161 M163 C168 F171 Y174 P210
• Binding residue (residue number reindexed from 1): S94 F96 D143 M145 C150 F153 Y156 P192
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.95uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D143 Y156 K160
• 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:4cmk, PDBe:4cmk, PDBj:4cmk
• PDBsum: 4cmk
• PubMed: 25007262
• UniProt: O76290