Structure of PDB 4io3 Chain A Binding Site BS01

Receptor Information

>4io3 Chain A (length=242) Species: 104782 (Adineta vaga)

GSARLKGITLRIGVIESVPFTIVANVNTTKLTGYVLDLIEYLRDKMGFVA
DVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNS
MRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNF
YPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKST
FGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP

Ligand information

• Ligand ID: ASP
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)N)C(=O)O
  OpenEye OEToolkits 1.7.0: C([C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: ASPARTIC ACID
• ChEMBL: CHEMBL274323
• DrugBank: DB00128
• ZINC: ZINC000000895032
• PDB chain: 4io3 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4io3 Anions Mediate Ligand Binding in Adineta vaga Glutamate Receptor Ion Channels.
• Resolution: 1.66 Å
• Binding residue (original residue number in PDB): Y67 I86 T87 R92 R136 T139 R162 D180
• Binding residue (residue number reindexed from 1): Y61 I80 T81 R86 R130 T133 R156 D174
• Annotation score: 4
• Binding affinity: MOAD: Kd=875nM
  PDBbind-CN: -logKd/Ki=6.06,Kd=0.87uM

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4io3, PDBe:4io3, PDBj:4io3
• PDBsum: 4io3
• PubMed: 23434404
• UniProt: E9P5T5