Structure of PDB 8cao Chain A Binding Site BS02

Receptor Information

>8cao Chain A (length=255) Species: 142864 (Cylindrospermum stagnale)

GSEPTFVVNASLLPSKVLGLQVQRPQSFNYQPGDYLFIKCPGISKFEWHP
FTISSAPEMPDVLTLHIRAVGSWTGKLYQLIREQREEWIRSGSSQSLPGV
PVYIDGPYGTPSTHIFESKYAILICAGIGVTPFASILKSILHRNQQNPAK
MPLKKVHFYWLNREQKAFEWFVELLSKIEAEDTNNLFDLNLYLTLITGLK
SRTKTGRPDWEEIFKDVAKQHAPDNVEVFFCGPTGLALQLRHLCTKYGFG
YRKEN

Ligand information

• Ligand ID: U40
• InChI: InChI=1S/C29H30N4O3/c34-26(33-16-14-29(15-17-33)27(35)31-28(36)32-29)23-18-25(30-24-9-5-4-8-22(23)24)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,32,35,36)
• InChIKey: QBVAAXZTDPXUFJ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C(=O)N5CCC6(CC5)C(=O)NC(=O)N6
  CACTVS 3.385: O=C1NC(=O)C2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5)C6CCCCC6)N1
• Formula: C29 H30 N4 O3
• Name: 8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PDB chain: 8cao Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cao Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): T462 A536 G537 I538 G539 C668 P670 E691
• Binding residue (residue number reindexed from 1): T52 A126 G127 I128 G129 C231 P233 E254
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0016020 membrane

External links

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