Structure of PDB 4cmb Chain B Binding Site BS02

Receptor Information
>4cmb Chain B (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
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand IDUEN
InChIInChI=1S/C18H20FN5/c19-12-8-6-11(7-9-12)14-10-21-16-15(14)17(24-18(20)23-16)22-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H4,20,21,22,23,24)
InChIKeyQQJUCGSYNBAQMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F
CACTVS 3.385Nc1nc2[nH]cc(c3ccc(F)cc3)c2c(NC4CCCCC4)n1
ACDLabs 12.01Fc4ccc(c3c1c(nc(nc1NC2CCCCC2)N)nc3)cc4
FormulaC18 H20 F N5
NameN4-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL3318806
DrugBank
ZINCZINC000222800950
PDB chain4cmb 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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PDB4cmb Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R14 S95 F97 Y174 L209 W221
Binding residue
(residue number reindexed from 1)		R13 S94 F96 Y156 L191 W203
Annotation score1
Binding affinityMOAD: Ki=0.56uM
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:4cmb, PDBe:4cmb, PDBj:4cmb
PDBsum4cmb
PubMed25007262
UniProtO76290

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