Structure of PDB 4ibp Chain A Binding Site BS01

Receptor Information

>4ibp Chain A (length=205) Species: 1218948 (Pseudomonas fluorescens PF5)

SLTLFHNPASPYVRKVMVLLHETGQLNRVALQASQLSPVAPDAALNQDNP
LGKIPALRLDNGQVLYDSRVILDYLDQQHVGNPLIPRDGSARWRRLTLAA
LADGIMDASVLVRYELALRAPEKHWEQWLDGQRDKIRRALAVLEAEAIAE
LASHFDIAAISVACALGYLDFRHPDLEWRQDHPQLAAWYFEISQRPSMLA
TRPPV

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: 4ibp Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ibp Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens Pf-5, target IFI-900011, with bound glutathione
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S9 Y11 P37 G51 K52 I53 D66 S67 Y113
• Binding residue (residue number reindexed from 1): S10 Y12 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:4ibp, PDBe:4ibp, PDBj:4ibp
• PDBsum: 4ibp
• UniProt: Q4K4R5