Structure of PDB 6f51 Chain B Binding Site BS01

Receptor Information

>6f51 Chain B (length=240) Species: 5325 (Trametes versicolor)

KQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPLK
KIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPVL
RARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGFA
AGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARIR
QYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHH

Ligand information

• Ligand ID: CNZ
• InChI: InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1
• InChIKey: JIZFTRGOFNRYSA-OALUTQOASA-O
• SMILES:
  CACTVS 3.385: [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.385: [NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
• Formula: C24 H28 N3 O7 S
• Name: L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
• PDB chain: 6f51 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6f51 Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
• Resolution: 1.92 Å
• Binding residue (original residue number in PDB): F14 P16 Y17 K55 I56 E80 S81 F123 W127 R171
• Binding residue (residue number reindexed from 1): F10 P12 Y13 K51 I52 E76 S77 F119 W123 R167
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6f51, PDBe:6f51, PDBj:6f51
• PDBsum: 6f51
• PubMed: 29855494
• UniProt: A0A384E145