Structure of PDB 6rt2 Chain A Binding Site BS01

Receptor Information

>6rt2 Chain A (length=63) Species: 5702 (Trypanosoma brucei brucei)

HSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVG
QPKTLNEIKRILS

Ligand information

• Ligand ID: CV5
• 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-/m0/s1
• InChIKey: FEINFPMXJVPOSJ-VWLOTQADSA-N
• SMILES:
  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
  CACTVS 3.385: COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
• Formula: C30 H32 N4 O5
• Name: (3~{S})-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: 6rt2 Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rt2 Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): N13 A14 F17 V23 T26 F34 L35 K38
• Binding residue (residue number reindexed from 1): N10 A11 F14 V20 T23 F31 L32 K35
• Annotation score: 1
• Binding affinity: MOAD: Kd=646uM

Gene Ontology

Biological Process

• GO:0016560 protein import into peroxisome matrix, docking

Cellular Component

• GO:0005778 peroxisomal membrane

External links

• PDB: RCSB:6rt2, PDBe:6rt2, PDBj:6rt2
• PDBsum: 6rt2
• PubMed: 32195483
• UniProt: Q8IEW2