Structure of PDB 4cm9 Chain B Binding Site BS02

Receptor Information
>4cm9 Chain B (length=249) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDYGL
InChIInChI=1S/C18H14N4O/c19-18-21-16-14(17(23)22-18)13(11-7-3-1-4-8-11)15(20-16)12-9-5-2-6-10-12/h1-10H,(H4,19,20,21,22,23)
InChIKeyXTJRPOFKSXCKPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4
CACTVS 3.385NC1=Nc2[nH]c(c3ccccc3)c(c4ccccc4)c2C(=O)N1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(NC3=O)N
FormulaC18 H14 N4 O
Name2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBLCHEMBL3318808
DrugBank
ZINCZINC000222800861
PDB chain4cm9 Chain B Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cm9 Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S95 F97 M163 C168 Y174 G205 L209 P210
Binding residue
(residue number reindexed from 1)		S94 F96 M144 C149 Y155 G186 L190 P191
Annotation score1
Binding affinityMOAD: Ki=1.17uM
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

View graph for
Molecular Function
External links
PDB RCSB:4cm9, PDBe:4cm9, PDBj:4cm9
PDBsum4cm9
PubMed25007262
UniProtO76290

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