Structure of PDB 4cme Chain C Binding Site BS02

Receptor Information
>4cme Chain C (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 IDKTZ
InChIInChI=1S/C20H19N5/c1-25(2)19-16-15(13-9-5-3-6-10-13)17(14-11-7-4-8-12-14)22-18(16)23-20(21)24-19/h3-12H,1-2H3,(H3,21,22,23,24)
InChIKeyDDOAMBAFKLSUFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c3c(c(nc1N)N(C)C)c(c(c2ccccc2)n3)c4ccccc4
CACTVS 3.385CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12
OpenEye OEToolkits 1.9.2CN(C)c1c2c(c([nH]c2nc(n1)N)c3ccccc3)c4ccccc4
FormulaC20 H19 N5
NameN4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318920
DrugBank
ZINCZINC000222801138
PDB chain4cme Chain C Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cme Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 Y174 G205 L209 P210
Binding residue
(residue number reindexed from 1)		S94 F96 C150 Y156 G187 L191 P192
Annotation score1
Binding affinityMOAD: Ki=0.29uM
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:4cme, PDBe:4cme, PDBj:4cme
PDBsum4cme
PubMed25007262
UniProtO76290

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