BioLiP

Receptor Information

>5n8v Chain D (length=63) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVG
QPKTLNEIKRILS

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

Software	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

PDB chain

5n8v Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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 A14 E16 F17 T26 F34 K38
Binding residue (residue number reindexed from 1)	N10 A11 E13 F14 T23 F31 K35
Annotation score	1
Binding affinity	MOAD: Ki=0.207uM

Enzyme Commision number

	Biological Process
GO:0016560	protein import into peroxisome matrix, docking

	Cellular Component
GO:0005778	peroxisomal membrane

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

[Back to BioLiP]

Structure of PDB 5n8v Chain D Binding Site BS01