Structure of PDB 8cap Chain A Binding Site BS02

Receptor Information

>8cap Chain A (length=247) Species: 142864 (Cylindrospermum stagnale)

EPTFVVNASLLPSKVLGLQVQRPQSFNYQPGDYLFIKCPGISKFEWHPFT
ISSAPEMPDVLTLHIRAVGSWTGKLYQLIREQREEWIRSGSSQSLPGVPV
YIDGPYGTPSTHIFESKYAILICAGIGVTPFASILKSILHRNQQNPAKMP
LKKVHFYWLNREQKAFEWFVELLSKIEAEDTNNLFDLNLYLTSRTKTGRP
DWEEIFKDVAKQHAPDNVEVFFCGPTGLALQLRHLCTKYGFGYRKEN

Ligand information

• Ligand ID: U4O
• InChI: InChI=1S/C29H26N4O3/c34-28(25-12-3-4-13-30-25)32-14-16-33(17-15-32)29(35)26-22-9-1-2-11-24(22)31-27-20(7-5-10-23(26)27)19-21-8-6-18-36-21/h1-4,6,8-9,11-13,18-19H,5,7,10,14-17H2/b20-19+
• InChIKey: PINFHQOHENYZDE-FMQUCBEESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC5)C(=O)c6ccccn6
  CACTVS 3.385: O=C(N1CCN(CC1)C(=O)c2c3CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6
  CACTVS 3.385: O=C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3nc5ccccc25)c6ccccn6
• Formula: C29 H26 N4 O3
• Name: [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
• PDB chain: 8cap Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cap Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): V427 T462 H476 R478 I538 T541 F578
• Binding residue (residue number reindexed from 1): V15 T50 H64 R66 I126 T129 F166
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0016020 membrane

External links

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