Structure of PDB 5l8a Chain B Binding Site BS02

Receptor Information
>5l8a Chain B (length=62) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQ
PKTLNEIKRILS
Ligand information
Ligand ID6RB
InChIInChI=1S/C28H30N4O3/c1-35-26-12-11-21(22-9-5-6-10-23(22)26)18-31-14-13-25-24(19-31)27(30-32(25)15-16-33)28(34)29-17-20-7-3-2-4-8-20/h2-12,33H,13-19H2,1H3,(H,29,34)
InChIKeyZHTGDAFDEHXYSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
OpenEye OEToolkits 2.0.5COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NCc5ccccc5)C3
FormulaC28 H30 N4 O3
Name1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
ChEMBLCHEMBL4540330
DrugBank
ZINCZINC000014534859
PDB chain5l8a Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l8a Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		N13 F17 R22 T26 F34 K38
Binding residue
(residue number reindexed from 1)		N9 F13 R18 T22 F30 K34
Annotation score1
Binding affinityMOAD: Ki=12.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0016560 protein import into peroxisome matrix, docking
Cellular Component
GO:0005778 peroxisomal membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l8a, PDBe:5l8a, PDBj:5l8a
PDBsum5l8a
PubMed28360328
UniProtQ8IEW2

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