Structure of PDB 5n8v Chain B Binding Site BS01

Receptor Information

>5n8v Chain B (length=63) Species: 5702 (Trypanosoma brucei brucei)

HSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVG
QPKTLNEIKRILS

Ligand information

• Ligand ID: KZZ
• InChI: InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)
• InChIKey: WADXPVUOGGMXPD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
  OpenEye OEToolkits 2.0.6: COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5cccc6c5cccc6)C3
• Formula: C32 H33 N5 O2
• Name: 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
• ChEMBL: CHEMBL4453158
• PDB chain: 5n8v Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5n8v Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): N13 E16 F17 T26 F34 K38
• Binding residue (residue number reindexed from 1): N10 E13 F14 T23 F31 K35
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.207uM

Gene Ontology

Biological Process

• GO:0016560 protein import into peroxisome matrix, docking

Cellular Component

• GO:0005778 peroxisomal membrane

External links

• PDB: RCSB:5n8v, PDBe:5n8v, PDBj:5n8v
• PDBsum: 5n8v
• PubMed: 28360328
• UniProt: Q8IEW2