Structure of PDB 6j3h Chain B Binding Site BS01

Receptor Information

>6j3h Chain B (length=256) Species: 914234 (Gelatoporia subvermispora B)

MIQQIHFYDIPRNRDEDDRTWNPNTSKTRLTLTYKRLPYKTIWVEYPDIE
RVCKEIGAEPSAFGLLKEGKPYYSLPVIHDPNTGTTISDSIRIARYLDKT
YPDTPAVIPAELEAFHAVFEDAFWDTIFMPLFPFLVPAACPQLNPRSEAY
FRETREGKFGSILGGKMENWAPTGPVRDDRWKALQAGFTKMAGWLSADGQ
ERPFFMGEKLCYTDIVVGAWLISVKKVFGSDHPEWLQVEKWDGGRWSRLV
QVVENF

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: 6j3h Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j3h Identification of key residues for activities of atypical glutathione S-transferase of Ceriporiopsis subvermispora, a selective degrader of lignin in woody biomass, by crystallography and functional mutagenesis.
• Resolution: 2.19 Å
• Binding residue (original residue number in PDB): I10 N22 N24 K27 I49 Y72 S74 L75 D89 S90 Y150 R155
• Binding residue (residue number reindexed from 1): I10 N22 N24 K27 I49 Y72 S74 L75 D89 S90 Y150 R155
• Annotation score: 4

External links

• PDB: RCSB:6j3h, PDBe:6j3h, PDBj:6j3h
• PDBsum: 6j3h
• PubMed: 30928378
• UniProt: M2QJS8