Structure of PDB 5l8a Chain A Binding Site BS01

Receptor Information

>5l8a Chain A (length=62) Species: 5702 (Trypanosoma brucei brucei)

SEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQ
PKTLNEIKRILS

Ligand information

• Ligand ID: 6RB
• InChI: InChI=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)
• InChIKey: ZHTGDAFDEHXYSS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
  OpenEye OEToolkits 2.0.5: COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NCc5ccccc5)C3
• Formula: C28 H30 N4 O3
• Name: 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
• ChEMBL: CHEMBL4540330
• ZINC: ZINC000014534859
• PDB chain: 5l8a Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5l8a Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): N13 E16 F17 R22 V23 T26 F34 K38
• Binding residue (residue number reindexed from 1): N9 E12 F13 R18 V19 T22 F30 K34
• Annotation score: 1
• Binding affinity: MOAD: Ki=12.3uM
  PDBbind-CN: -logKd/Ki=4.91,Ki=12.3uM

Gene Ontology

Biological Process

• GO:0016560 protein import into peroxisome matrix, docking

Cellular Component

• GO:0005778 peroxisomal membrane

External links

• PDB: RCSB:5l8a, PDBe:5l8a, PDBj:5l8a
• PDBsum: 5l8a
• PubMed: 28360328
• UniProt: Q8IEW2