Structure of PDB 4clo Chain B Binding Site BS02

Receptor Information
>4clo Chain B (length=252) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQTSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA
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 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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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 L209 P210 W221
Binding residue
(residue number reindexed from 1)		S94 F96 Y158 L193 P194 W205
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 D145 Y158 K162
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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