Structure of PDB 7pka Chain B Binding Site BS01

Receptor Information

>7pka Chain B (length=183) Species: 1148 (Synechocystis sp. PCC 6803)

MIKLYGAPQSRASIIQWYLEELSLPYEFVNVNLKEGEHRQAPYLAINPFG
KVPAIADGNFHLWESGAILLYLAEKASTIPADAQARALVNQWILFANSTL
ANGLFIEAVREKEMPRLLQSLEKILGRSPFILGEKFSVVDVAVGSILAYV
PIMLKLNFDDYPAVAAYVQGLVQRPAFQASIGA

Ligand information

• Ligand ID: GS8
• InChI: InChI=1S/C10H17N3O7S/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)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: PFXSQLOWBQWLCX-WDSKDSINSA-N
• SMILES:
  CACTVS 3.385: N[C@@H](CCC(=O)N[C@@H](CSO)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.9.2: C(CC(=O)NC(CSO)C(=O)NCC(=O)O)C(C(=O)O)N
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CSO
  OpenEye OEToolkits 1.9.2: C(CC(=O)N[C@@H](CSO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.385: N[CH](CCC(=O)N[CH](CSO)C(=O)NCC(O)=O)C(O)=O
• Formula: C10 H17 N3 O7 S
• Name: S-Hydroxy-Glutathione
• ZINC: ZINC000219973738
• PDB chain: 7pka Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pka Structure and functions of glutathione transferase Chi 1 from cyanobacterium Synechocystis sp. PCC 6803
• Resolution: 2.16 Å
• Binding residue (original residue number in PDB): R11 L33 H38 K51 V52 E64 S65
• Binding residue (residue number reindexed from 1): R11 L33 H38 K51 V52 E64 S65
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0043295 glutathione binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:7pka, PDBe:7pka, PDBj:7pka
• PDBsum: 7pka
• UniProt: Q55139