Structure of PDB 8cak Chain A Binding Site BS02

Receptor Information
>8cak Chain A (length=256) Species: 2712154 (Cylindrospermum stagnale BEA 0605B) [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 IDU4F
InChIInChI=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
InChIKeyWRRCVQZTYRSVQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6(CC5)OCCO6
CACTVS 3.385O=C1c2ccccc2c3cc(nc4cccc1c34)N5CCC6(CC5)OCCO6
FormulaC23 H20 N2 O3
Name15-(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
ChEMBL
DrugBank
ZINCZINC000020623001
PDB chain8cak Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8cak Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors
Resolution2.67 Å
Binding residue
(original residue number in PDB)		T462 C668
Binding residue
(residue number reindexed from 1)		T52 C231
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8cak, PDBe:8cak, PDBj:8cak
PDBsum8cak
PubMed37884805
UniProtK9WT99

[Back to BioLiP]