Structure of PDB 3rtw Chain B Binding Site BS01

Receptor Information

>3rtw Chain B (length=258) Species: 10116 (Rattus norvegicus)

KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGEC

Ligand information

• Ligand ID: NWD
• InChI: InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1
• InChIKey: IEBVITXSHAFLJR-VKHMYHEASA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]
  CACTVS 3.370: N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
  OpenEye OEToolkits 1.7.2: C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]
  CACTVS 3.370: N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
  ACDLabs 12.01: O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O
• Formula: C7 H8 N4 O6
• Name: 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine;
  nitrowillardiine
• ChEMBL: CHEMBL121191
• ZINC: ZINC000001702710
• PDB chain: 3rtw Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rtw Mechanisms of Modal Activation of GluA3 Receptors.
• Resolution: 2.095 Å
• Binding residue (original residue number in PDB): E13 Y61 L90 T91 R96 L138 G141 S142 T143 T174 L192 E193 M196
• Binding residue (residue number reindexed from 1): E10 Y58 L87 T88 R93 L135 G138 S139 T140 T171 L189 E190 M193
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3rtw, PDBe:3rtw, PDBj:3rtw
• PDBsum: 3rtw
• PubMed: 21464198
• UniProt: P19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)