Structure of PDB 1jlv Chain A Binding Site BS01

Receptor Information

>1jlv Chain A (length=207) Species: 123217 (Anopheles cracens)

MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQH
CIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFD
MGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGD
SLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGI
EEFRKYF

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: 1jlv Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1jlv The crystal structures of glutathione S-transferases isozymes 1-3 and 1-4 from Anopheles dirus species B.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): P11 H50 C51 I52 E64 S65 M101
• Binding residue (residue number reindexed from 1): P11 H50 C51 I52 E64 S65 M101
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S9
• Catalytic site (residue number reindexed from 1): S9
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:1jlv, PDBe:1jlv, PDBj:1jlv
• PDBsum: 1jlv
• PubMed: 11604524
• UniProt: Q7KIF2