Structure of PDB 4pa9 Chain D Binding Site BS01

Receptor Information

>4pa9 Chain D (length=91) Species: 156889 (Magnetococcus marinus MC-1)

GVGSVAALLTVVFYIAAVMATNLYGATFPEWFGDLSKSLYTLFQVMTLES
WSMGIVRPVMNVHPNAWVFFIPFIMLTTFTVLNLFIGIIVD

Ligand information

• Ligand ID: 2CV
• InChI: InChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1
• InChIKey: ITEIKACYSCODFV-ATLSCFEFSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
  OpenEye OEToolkits 1.6.1: CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
  CACTVS 3.352: CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
  CACTVS 3.352: CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
• Formula: C18 H37 N O7
• Name: HEGA-10
• ZINC: ZINC000058660490
• PDB chain: 4pa9 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pa9 Prokaryotic NavMs channel as a structural and functional model for eukaryotic sodium channel antagonism.
• Resolution: 3.43 Å
• Binding residue (original residue number in PDB): F142 S165 K166 Y169
• Binding residue (residue number reindexed from 1): F13 S36 K37 Y40
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005216 monoatomic ion channel activity
• GO:0005261 monoatomic cation channel activity

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0055085 transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:4pa9, PDBe:4pa9, PDBj:4pa9
• PDBsum: 4pa9
• PubMed: 24850863
• UniProt: A0L5S6