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Receptor Information

>5l87 Chain A (length=62) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQ
PKTLNEIKRILS

Ligand ID

6RD

InChI

InChI=1S/C28H27N5O/c1-32-26-13-14-33(17-21-16-29-25-12-5-4-11-23(21)25)18-24(26)27(31-32)28(34)30-15-20-9-6-8-19-7-2-3-10-22(19)20/h2-12,16,29H,13-15,17-18H2,1H3,(H,30,34)

InChIKey

XJVZXIUKPNWOSD-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.5	Cn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2)Cc5c[nH]c6c5cccc6
CACTVS 3.385	Cn1nc(C(=O)NCc2cccc3ccccc23)c4CN(CCc14)Cc5c[nH]c6ccccc56

Formula

C28 H27 N5 O

Name

5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

PDB chain

5l87 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5l87 Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites.
Resolution	0.87 Å
Binding residue (original residue number in PDB)	N13 E16 D20 R22 V23 F34 K38
Binding residue (residue number reindexed from 1)	N9 E12 D16 R18 V19 F30 K34
Annotation score	1
Binding affinity	MOAD: Ki=8.43uM PDBbind-CN: -logKd/Ki=5.07,Ki=8.43uM

Enzyme Commision number

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

	Cellular Component
GO:0005778	peroxisomal membrane

PDB	RCSB:5l87, PDBe:5l87, PDBj:5l87
PDBsum	5l87
PubMed	28360328
UniProt	Q8IEW2

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Structure of PDB 5l87 Chain A Binding Site BS01