Structure of PDB 6gl5 Chain B Binding Site BS02

Receptor Information

>6gl5 Chain B (length=90) Species: 305 (Ralstonia solanacearum)

SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSV
TSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN

Ligand information

• Ligand ID: T3Y
• InChI: InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: JFYBCAFLVNKHHG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
  CACTVS 3.370: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
  ACDLabs 12.01: O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(cc(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)O)Cc4cc(cc(c4O)C5)S(=O)(=O)O
• Formula: C28 H24 O16 S4
• Name: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid;
  5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol
• ChEMBL: CHEMBL1092710
• ZINC: ZINC000095537394
• PDB chain: 6gl5 Chain B Residue 102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gl5 Protein Crystallization via Sulfonatocalix[4]arene Dimethylammonium Complexation
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W36 Y37 T38
• Binding residue (residue number reindexed from 1): W36 Y37 T38
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:6gl5, PDBe:6gl5, PDBj:6gl5
• PDBsum: 6gl5
• UniProt: A0A0S4TLR1