Structure of PDB 3w8s Chain A Binding Site BS01

Receptor Information

>3w8s Chain A (length=205) Species: 51031 (Necator americanus)

VHYKLTYFDGRGAAEIIRQIFVLAGQEYEDIRLSHDEWPKYKNEMPFGQL
PVLEVDGKKLAQSFAIARFVAKKFGFAGKCPFEEALVDSITDQYKDFINE
IRPFLRVAMGFAEGDLEKLSNEVFLPAREKFFGFMTNFLKESKSGYLVGD
SLTFADLYLAECASEFAKKTPTIFDGFPEIKAHAEKVRSNPALKKWIETR
PETKF

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: 3w8s Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w8s Structure of monomeric Na-GST-3, a glutathione S-transferase from the major human hookworm parasite Necator americanus.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): F9 W39 K43 Q50 L51 Q63 S64
• Binding residue (residue number reindexed from 1): F8 W38 K42 Q49 L50 Q62 S63
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y8 A14 R19 A109
• Catalytic site (residue number reindexed from 1): Y7 A13 R18 A108

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:3w8s, PDBe:3w8s, PDBj:3w8s
• PDBsum: 3w8s
• PubMed: 23908024
• UniProt: D3U1A7