Structure of PDB 6spt Chain A Binding Site BS01

Receptor Information
>6spt Chain A (length=69) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMWHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICE
AFTKVGQPKTLNEIKRILS
Ligand information
Ligand IDFTW
InChIInChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)
InChIKeyMZJWSMMILGDGIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
OpenEye OEToolkits 2.0.6CC(C)(CO)NCCn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5ccc(c6c5cccc6)OC
FormulaC36 H41 N5 O3
Name5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
ChEMBLCHEMBL4548156
DrugBank
ZINC
PDB chain6spt Chain A 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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PDB6spt Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		N13 A14 E16 F17 R22 T26 F34 K38
Binding residue
(residue number reindexed from 1)		N16 A17 E19 F20 R25 T29 F37 K41
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0016560 protein import into peroxisome matrix, docking
Cellular Component
GO:0005778 peroxisomal membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:6spt, PDBe:6spt, PDBj:6spt
PDBsum6spt
PubMed31860309
UniProtQ8IEW2

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