Structure of PDB 4io7 Chain A Binding Site BS01

Receptor Information

>4io7 Chain A (length=244) Species: 104782 (Adineta vaga)

GSARLKGITLRIGVIESVPFTIVANVIRNTTKLTGYVLDLIEYLRDKMGF
VADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISD
NSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSR
NFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDK
STFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP

Ligand information

• Ligand ID: PHE
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.341: N[CH](Cc1ccccc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C[C@@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)Cc1ccccc1
• Formula: C9 H11 N O2
• Name: PHENYLALANINE
• ChEMBL: CHEMBL301523
• DrugBank: DB00120
• ZINC: ZINC000000105196
• PDB chain: 4io7 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4io7 Anions Mediate Ligand Binding in Adineta vaga Glutamate Receptor Ion Channels.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): Y67 D85 T87 R92 T139 D180
• Binding residue (residue number reindexed from 1): Y63 D81 T83 R88 T135 D176
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=3.68,Kd=211uM

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4io7, PDBe:4io7, PDBj:4io7
• PDBsum: 4io7
• PubMed: 23434404
• UniProt: E9P5T5