Structure of PDB 4clo Chain D Binding Site BS02

Receptor Information
>4clo 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 IDXP0
InChIInChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
InChIKeyPFDYIZWUJSPGHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N
OpenEye OEToolkits 1.9.2c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4
CACTVS 3.385Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4
FormulaC18 H17 N5
Name5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
ChEMBLCHEMBL3318495
DrugBank
ZINCZINC000222800142
PDB chain4clo 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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PDB4clo Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		S95 F97 Y174 V206 P210 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y155 V187 P191 M194 W202
Annotation score1
Binding affinityMOAD: Ki=0.19uM
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:4clo, PDBe:4clo, PDBj:4clo
PDBsum4clo
PubMed25007262
UniProtO76290

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