Structure of PDB 5uuo Chain A Binding Site BS02

Receptor Information

>5uuo Chain A (length=285) Species: 279238 (Novosphingobium aromaticivorans DSM 12444)

EYVPPKVWKWDKANGGAFASVNRPVAGPTSERELPVGKHPFQVYSLGTPN
GQKATIMLEELLQLGFSEAEYDAWLIKIFEGDQFTSGFVDINPNSKIPAM
VDRSGPEPFRVFESGAILMHLAEKFGVFLPTSGPARAECLSWLFWQVGSA
PFIGGGFGHFYNYAPIKIEYAIDRYAMETKRLFDVANRRLAESRYLAGDE
YTIADLATYTWFGNIYRGEAYGEAATFLSMHEYEHVGRWVGEIDARPGVL
RGRLVNSSKGLAERHDASDFDALPPESLQAIVKGF

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: 5uuo Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5uuo Novosphingobium aromaticivoransuses a Nu-class glutathioneS-transferase as a glutathione lyase in breaking the beta-aryl ether bond of lignin.
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): F26 N30 N58 A158 P159 G162 W219
• Binding residue (residue number reindexed from 1): F18 N22 N50 A150 P151 G154 W211
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:5uuo, PDBe:5uuo, PDBj:5uuo
• PDBsum: 5uuo
• PubMed: 29449375
• UniProt: Q2G542