Structure of PDB 4jed Chain A Binding Site BS01

Receptor Information

>4jed Chain A (length=212) Species: 426355 (Methylobacterium radiotolerans JCM 2831)

TRYRLISATPSPYARKVRIALAEKGLPFELVTEVPWDSATTVPRHNPLEK
LPVLLLPAGGSVYESSYILQWLELKHPDPPLLPPDPDGVLAARRYEVLCD
GICDAVVLTFFERQRDEAGRSAPWLARQRRKIEGGLAEIARLLGDRDWTV
GDRFTLGDIAAGTVTGYLSVRFPELDWRARHPNLARLSDRLEARPSFADS
VPYAQTITDRVV

Ligand information

• Ligand ID: GTS
• InChI: InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
• InChIKey: QGWRMTHFAZVWAM-WDSKDSINSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
  CACTVS 3.341: N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.341: N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
  ACDLabs 10.04: O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
• Formula: C10 H17 N3 O9 S
• Name: GLUTATHIONE SULFONIC ACID
• DrugBank: DB03003
• ZINC: ZINC000001616624
• PDB chain: 4jed Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jed Crystal structure of glutathione S-transferase (TARGET EFI-507060) from Methylobacterium radiotolerans
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): S14 Y16 P38 W39 E52 K53 L54 E67 S68
• Binding residue (residue number reindexed from 1): S11 Y13 P35 W36 E49 K50 L51 E64 S65
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016034 maleylacetoacetate isomerase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006559 L-phenylalanine catabolic process
• GO:0006749 glutathione metabolic process

External links

• PDB: RCSB:4jed, PDBe:4jed, PDBj:4jed
• PDBsum: 4jed
• UniProt: B1M0X3