Structure of PDB 4cmj Chain D Binding Site BS02

Receptor Information
>4cmj Chain D (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 IDUIH
InChIInChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)
InChIKeyBIHWLSDQBFEANX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N
FormulaC18 H14 Br N5
Name6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318913
DrugBank
ZINCZINC000222801393
PDB chain4cmj Chain D Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cmj Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S95 F97 D161 M163 C168 Y174 L209 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 D142 M144 C149 Y155 L190 M194 W202
Annotation score1
Binding affinityMOAD: Ki=0.135uM
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:4cmj, PDBe:4cmj, PDBj:4cmj
PDBsum4cmj
PubMed25007262
UniProtO76290

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