Structure of PDB 4cmj Chain B Binding Site BS02

Receptor Information
>4cmj Chain B (length=251) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
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 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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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 Y174
Binding residue
(residue number reindexed from 1)		S94 F96 D144 M146 Y157
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 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

View graph for
Molecular Function
External links
PDB RCSB:4cmj, PDBe:4cmj, PDBj:4cmj
PDBsum4cmj
PubMed25007262
UniProtO76290

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