Structure of PDB 5oml Chain D Binding Site BS01

Receptor Information

>5oml Chain D (length=63) Species: 5702 (Trypanosoma brucei brucei)

HSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVG
QPKTLNEIKRILS

Ligand information

• Ligand ID: 9YB
• InChI: InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1
• InChIKey: FEINFPMXJVPOSJ-RUZDIDTESA-N
• SMILES:
  CACTVS 3.385: COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
  CACTVS 3.385: COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
  OpenEye OEToolkits 2.0.6: COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3
  OpenEye OEToolkits 2.0.6: COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(=O)N[C@H](CC(=O)O)c5ccccc5)C3
• Formula: C30 H32 N4 O5
• Name: (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
• PDB chain: 5oml Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oml Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules to investigate the water envelope
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S30 H33
• Binding residue (residue number reindexed from 1): S27 H30
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0016560 protein import into peroxisome matrix, docking

Cellular Component

• GO:0005778 peroxisomal membrane

External links

• PDB: RCSB:5oml, PDBe:5oml, PDBj:5oml
• PDBsum: 5oml
• UniProt: Q8IEW2