Structure of PDB 4l5o Chain C Binding Site BS02

Receptor Information

>4l5o Chain C (length=217) Species: 79923 (Clonorchis sinensis)

MAPVLGYWKIRGLAQPIRLLLEYVGHSYEEHSYGRCDGEKWQNDKHNLGL
ELPNLPYYKDGNFSLTQSLAILRYIADKHNMIGNTPVERAKISMIEGGLV
DLRAGVSRIAYQETFEQLKVPYLQQLPSTLRMWSQFLGNNSYLHGSTPTH
LDFMFYEALDVIRYLDPTSVEAFPNLMQFIHRIEALPNIKAFMESDRFIK
WPLNGWSAYFGGGDAPP

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: 4l5o Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4l5o Crystal structures of 26kDa Clonorchis sinensis glutathione S-transferase reveal zinc binding and putative metal binding.
• Resolution: 2.09 Å
• Binding residue (original residue number in PDB): Y7 W8 L13 W41 K45 N54 L55 Q67 S68
• Binding residue (residue number reindexed from 1): Y7 W8 L13 W41 K45 N54 L55 Q67 S68
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y7 L13
• Catalytic site (residue number reindexed from 1): Y7 L13
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:4l5o, PDBe:4l5o, PDBj:4l5o
• PDBsum: 4l5o
• PubMed: 23916611
• UniProt: Q25595