Structure of PDB 5an1 Chain G Binding Site BS01

Receptor Information

>5an1 Chain G (length=218) Species: 6689 (Penaeus vannamei)

LPVLGYWKTRALCQPIRLMLGYTGTEFEEKNYPVGDAPDYDKSEWLAVKF
KLGLAFPNLPYYIDGDVKITQSKAIMRYLARKHGLCGTTPEELVRTDMIE
CQLTDMHEAFFTVTYEHYEQKDAYTASLPAKLRQYSDFLGSRPWFAGDKL
TYIDFLAYEIFDQHLSLDRTCLDGFKNLQAFQKRFEDLEAIKKYMASPKF
LKKPICNKYAQFTIIEGK

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: 5an1 Chain G Residue 1220

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5an1 Crystal structure of a class-mu glutathione S-transferase from whiteleg shrimp Litopenaeus vannamei: structural changes in the xenobiotic binding H-site may alter the spectra of molecules bound.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W8 L13 W46 K50 N59 L60 Q72 S73
• Binding residue (residue number reindexed from 1): W7 L12 W45 K49 N58 L59 Q71 S72
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): L13 V114
• Catalytic site (residue number reindexed from 1): L12 V113
• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:5an1, PDBe:5an1, PDBj:5an1
• PDBsum: 5an1
• PubMed: 27717103
• UniProt: Q49SB0