Structure of PDB 4zbd Chain A Binding Site BS01

Receptor Information

>4zbd Chain A (length=219)

SHGKQFTLYTHKGGPNGWKVTIVLEELGLTYESIFLDFQKGEHKAPEYLK
VNPNGRIPALIDHKNNDYTVWESNAIIQYLVDKYDKDRKVSVAPGTNEYY
TQLQWLYFQASGQGPYYGQAAWFSVYHPEKVPSAIERYRNEIKRVLGVLE
SVLSKQEFLVDGKATVADFSFLPWNEGAAKFLLEGSQFEEEFPATAKWHK
KLLERPAIAKVWEERAKVS

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: 4zbd Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zbd Evolutionary divergence of Ure2pA glutathione transferases in wood degrading fungi.
• Resolution: 1.12 Å
• Binding residue (original residue number in PDB): N17 R57 G115 P116 W175
• Binding residue (residue number reindexed from 1): N16 R56 G114 P115 W174
• Annotation score: 4
• Binding affinity: MOAD: Kd=1.6uM

Enzymatic activity

• Catalytic site (original residue number in PDB): G15
• Catalytic site (residue number reindexed from 1): G14

External links

• PDB: RCSB:4zbd, PDBe:4zbd, PDBj:4zbd
• PDBsum: 4zbd
• PubMed: 26348000
• UniProt: A0A0R4I981