Structure of PDB 4id0 Chain B Binding Site BS01

Receptor Information

>4id0 Chain B (length=204) Species: 1218948 (Pseudomonas fluorescens PF5)

SLTLFHNPASPYVRKVMVLLHETGQLNRVALQASQLSPVAPDAALNQDNP
LGKIPALRLDNGQVLYDSRVILDYLDQQHVGNPLIPRDGSARWRRLTLAA
LADGIMDASVLVRYELALRAPEKHWEQWLDGQRDKIRRALAVLEAEAIAE
LASHFDIAAISVACALGYLDFRHPDLEWRQDHPQLAAWYFEISQRPSMLA
TRPP

Ligand information

• Ligand ID: GSF
• InChI: InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)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)/t5-,6-/m0/s1
• InChIKey: DMAPAHUEYHXRFI-WDSKDSINSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  OpenEye OEToolkits 1.7.5: C(CC(=O)NC(CS(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
  CACTVS 3.385: N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
  ACDLabs 10.04: O=C(NC(C(=O)NCC(=O)O)CS(=O)O)CCC(C(=O)O)N
  CACTVS 3.385: N[CH](CCC(=O)N[CH](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
• Formula: C10 H17 N3 O8 S
• Name: L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE;
  GLUTATHIONE SULFINATE
• DrugBank: DB04700
• ZINC: ZINC000012504471
• PDB chain: 4id0 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4id0 Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target EFI-900011, with bound glutathione sulfinic acid (gso2h) and acetate
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): S9 Y11 L35 P37 G51 K52 I53 D66 S67 Y113
• Binding residue (residue number reindexed from 1): S10 Y12 L36 P38 G52 K53 I54 D67 S68 Y114
• 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:4id0, PDBe:4id0, PDBj:4id0
• PDBsum: 4id0
• UniProt: Q4K4R5