Structure of PDB 4cmi Chain A Binding Site BS02

Receptor Information
>4cmi Chain A (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDM4V
InChIInChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)
InChIKeyQRTLRDCVNXIKGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N
ACDLabs 12.01Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4
CACTVS 3.385NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1
FormulaC18 H13 Br N4 O
Name2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBLCHEMBL3318815
DrugBank
ZINCZINC000222801304
PDB chain4cmi Chain A Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cmi 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 L209 P210
Binding residue
(residue number reindexed from 1)		S94 F96 M145 C150 Y156 L191 P192
Annotation score1
Binding affinityMOAD: Ki=0.23uM
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

View graph for
Molecular Function
External links
PDB RCSB:4cmi, PDBe:4cmi, PDBj:4cmi
PDBsum4cmi
PubMed25007262
UniProtO76290

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