Structure of PDB 5buu Chain B Binding Site BS02

Receptor Information

>5buu Chain B (length=254) Species: 10116 (Rattus norvegicus)

KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNK
WWYD

Ligand information

• Ligand ID: 4V6
• InChI: InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1
• InChIKey: KKDTTWULFNGREK-SSDOTTSWSA-N
• SMILES:
  ACDLabs 12.01: c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O
  OpenEye OEToolkits 1.9.2: C[C@@H]1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C
  OpenEye OEToolkits 1.9.2: CC1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C
  CACTVS 3.385: C[C@@H]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C
  CACTVS 3.385: C[CH]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C
• Formula: C10 H13 Cl N2 O2 S
• Name: (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide;
  BPAM-321
• ZINC: ZINC000263620647
• PDB chain: 5buu Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5buu Synthesis and Pharmacology of Mono-, Di-, and Trialkyl-Substituted 7-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides Combined with X-ray Structure Analysis to Understand the Unexpected Structure-Activity Relationship at AMPA Receptors.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): I481 P494 S497 K730 G731
• Binding residue (residue number reindexed from 1): I89 P102 S105 K215 G216
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:5buu, PDBe:5buu, PDBj:5buu
• PDBsum: 5buu
• PubMed: 26771108
• UniProt: P19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)