Structure of PDB 6f4k Chain B Binding Site BS01

Receptor Information

>6f4k Chain B (length=241) Species: 5325 (Trametes versicolor)

TKQITLYTATFSPYAHRVRIALEEAGAEYTTYDVDILRNMPDWFPLVNPL
KKIPAMTFGGPEVPPDQPSPESAKIAESLAMLEFIADLFPDAKLLPTDPV
LRARARTFMALYENYVNGQFRDVWFLGTPADPLLQALEMLQGALPPDGGF
AAGEWSIADAAVIPFLARMFPYLEAGLGLYSKEDGVKMRKAMASERFARI
RQYVRDCRARPSFANTWAGDAEQVEAAKTVPMLRVGEHHHH

Ligand information

• Ligand ID: GTX
• InChI: InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
• InChIKey: HXJDWCWJDCOHDG-RYUDHWBXSA-O
• SMILES:
  CACTVS 3.341: CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
  CACTVS 3.341: CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
  ACDLabs 10.04: O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
  OpenEye OEToolkits 1.5.0: CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
  OpenEye OEToolkits 1.5.0: CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
• Formula: C16 H30 N3 O6 S
• Name: S-HEXYLGLUTATHIONE
• PDB chain: 6f4k Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6f4k Molecular recognition of wood polyphenols by phase II detoxification enzymes of the white rot Trametes versicolor.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): F14 S15 P16 Y17 K55 I56 E80 S81 Y175
• Binding residue (residue number reindexed from 1): F11 S12 P13 Y14 K52 I53 E77 S78 Y172
• 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:6f4k, PDBe:6f4k, PDBj:6f4k
• PDBsum: 6f4k
• PubMed: 29855494
• UniProt: A0A384E145