Structure of PDB 4h8i Chain A Binding Site BS01

Receptor Information

>4h8i Chain A (length=256) Species: 10116 (Rattus norvegicus)

NRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYE
IRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDF
SKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKI
STYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRN
CNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWW
RGNGCP

Ligand information

• Ligand ID: 11W
• InChI: InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1
• InChIKey: MUSRDKYERZDIAD-MTDKYJNHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](C[CH](CC=Cc1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
  CACTVS 3.370: N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)N=Nc2ccc(cc2)C=CCC(CC(C(=O)O)N)C(=O)O
• Formula: C20 H21 N3 O4
• Name: (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid;
  trans-GluAzo
• ZINC: ZINC000035090113
• PDB chain: 4h8i Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4h8i A photoswitchable neurotransmitter analogue bound to its receptor.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): G59 Y61 L90 A91 R96 V138 G141 A142 T143 K172 E191
• Binding residue (residue number reindexed from 1): G57 Y59 L88 A89 R94 V136 G139 A140 T141 K170 E189
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4h8i, PDBe:4h8i, PDBj:4h8i
• PDBsum: 4h8i
• PubMed: 24295282
• UniProt: P42260|GRIK2_RAT Glutamate receptor ionotropic, kainate 2 (Gene Name=Grik2)