Structure of PDB 6gcc Chain B Binding Site BS02

Receptor Information

>6gcc Chain B (length=290) Species: 5325 (Trametes versicolor)

TFRRFIEKGGEFEPEKGRYHLYVAYSSPWATRTLIVRKIKGLEEIVGVTI
VSPLFSAHGWPFGDVSPFPGAEADPFYNAQYVRDLYLRADPKYEGRFTVP
VLWDKKTETVVNNESSEIIRIFNTAFNEFLPADKAAIHLYPEALKSEIDE
INEWVYDTVNNGVYKAGFATTQQAYEAAVIPLFESLDRLEKILTGKDYLV
GDQLTEADVRLFVTIIRFDPAYVGHFKCNLRTIRDGYPAIHLWLRKLYWN
NSAFSETCKFDHIKASYYAQKNVNPTLVVPLGPIPNILPL

Ligand information

• Ligand ID: TUG
• InChI: InChI=1S/C6H12O12S2/c7-1-2-4(17-19(10,11)12)5(18-20(13,14)15)3(8)6(9)16-2/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5+,6+/m1/s1
• InChIKey: XJBNSSXIWQSGRE-RDQKPOQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
  CACTVS 3.385: OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
  ACDLabs 12.01: OCC1OC(C(C(C1OS(=O)(O)=O)OS(=O)(O)=O)O)O
  OpenEye OEToolkits 2.0.7: C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
  CACTVS 3.385: OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O
• Formula: C6 H12 O12 S2
• Name: 3,4-di-O-sulfo-alpha-D-altropyranose
• PDB chain: 6gcc Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gcc Trametes versicolor glutathione transferase Xi 3, a dual Cys-GST with catalytic specificities of both Xi and Omega classes.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F84 F197 Q299 K300 N301
• Binding residue (residue number reindexed from 1): F55 F168 Q270 K271 N272
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6gcc, PDBe:6gcc, PDBj:6gcc
• PDBsum: 6gcc
• PubMed: 30112765
• UniProt: A0A3F2YM29