Structure of PDB 5l8a Chain D Binding Site BS01

Receptor Information
>5l8a Chain D (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 D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 E16 F17 R22 T26 F34 K38
Binding residue
(residue number reindexed from 1)		N9 E12 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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