Structure of PDB 8cb0 Chain A Binding Site BS02

Receptor Information

>8cb0 Chain A (length=256) Species: 142864 (Cylindrospermum stagnale) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSEPTFVVNASLLPSKVLGLQVQRPQSFNYQPGDYLFIKCPGISKFEWHP
FTISSAPEMPDVLTLHIRAVGSWTGKLYQLIREQREEWIRSGSSQSLPGV
PVYIDGPYGTPSTHIFESKYAILICAGIGVTPFASILKSILHRNQQNPAK
MPLKKVHFYWLNREQKAFEWFVELLSKIEAEDTNNLFDLNLYLTLITGLK
SRTKTGRPDWEEIFKDVAKQHAPDNVEVFFCGPTGLALQLRHLCTKYGFG
YRKENF

Ligand information

Ligand ID

U4F

InChI

InChI=1S/C23H20N2O3/c26-22-16-5-2-1-4-15(16)18-14-20(24-19-7-3-6-17(22)21(18)19)25-10-8-23(9-11-25)27-12-13-28-23/h1-7,14H,8-13H2

InChIKey

WRRCVQZTYRSVQE-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6(CC5)OCCO6
CACTVS 3.385	O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6

Formula

C23 H20 N2 O3

Name

15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

PDB chain

8cb0 Chain A Residue 802 [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	8cb0 Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors
Resolution	2.5 Å
Binding residue (original residue number in PDB)	C668 E691
Binding residue (residue number reindexed from 1)	C231 E254
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0016491	oxidoreductase activity

	Cellular Component
GO:0016020	membrane

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Molecular Function

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Cellular Component

External links

PDB	RCSB:8cb0, PDBe:8cb0, PDBj:8cb0
PDBsum	8cb0
PubMed	37884805
UniProt	K9WT99

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