Structure of PDB 4pqh Chain B Binding Site BS01

Receptor Information

>4pqh Chain B (length=212) Species: 3694 (Populus trichocarpa)

EVLPPVLTSNSEPPPVFDGTTRLYISYTCPYAQRVWITRNCKGLQDKIKL
VPIDLQDRPAWYKEKVYPPNKVPSLEHNNEVKGESLDLIKYIDSHFDGPS
LFPDDPAKKEFAEDLFSYTGSFSKANNSTFKGEEAGAAFDYIETALSKFD
DGPFFLGQFSLVDIAYAPFIERFQPALLEFKKYDITAGRPKLAAWIEEMN
KVEAYNQTRHEP

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 4pqh Chain B Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pqh Structural and enzymatic insights into Lambda glutathione transferases from Populus trichocarpa, monomeric enzymes constituting an early divergent class specific to terrestrial plants.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): C36 Y38 R65 K78 V79 E91 S92
• Binding residue (residue number reindexed from 1): C29 Y31 R58 K71 V72 E84 S85
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity

External links

• PDB: RCSB:4pqh, PDBe:4pqh, PDBj:4pqh
• PDBsum: 4pqh
• PubMed: 24825169
• UniProt: B9HM14