Structure of PDB 8r3c Chain E Binding Site BS01

Receptor Information

>8r3c Chain E (length=47) Species: 268588 (Enterobacteria phage L1)

SGFKFLFFSPDGTLYGVHNDKLYKGTPPTSDKDNWLARATLIGNGGW

Ligand information

• Ligand ID: EVB
• InChI: InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
• InChIKey: KCEGJGDGMRAJEP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)Cc6cc(cc(c6O)Cc7cc(cc(c7O)Cc8cc(cc(c8O)Cc9cc(cc(c9O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
  : Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S](O)(=O)=O)c9O)[S](O)(=O)=O)c8O)[S](O)(=O)=O)c7O)[S](O)(=O)=O)c6O)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
• Formula: C56 H48 O32 S8
• Name: sulfonato-calix[8]arene
• ChEMBL: CHEMBL4646079
• PDB chain: 8r3c Chain E Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r3c Multivalent Calixarene Complexation of a Designed Pentameric Lectin.
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): S2 G3 K5
• Binding residue (residue number reindexed from 1): S1 G2 K4
• Annotation score: 1

External links

• PDB: RCSB:8r3c, PDBe:8r3c, PDBj:8r3c
• PDBsum: 8r3c
• PubMed: 38227741
• UniProt: A0A140UHM9