Structure of PDB 4iji Chain G Binding Site BS01

Receptor Information

>4iji Chain G (length=204) Species: 220664 (Pseudomonas protegens Pf-5)

SLTLFHNPASPYVRKVMVLLHETGQLNRVALQASQLSPVAPDAALNQDNP
LGKIPALRLDNGQVLYDSRVILDYLDQQHVGNPLIPRDGSARWRRLTLAA
LADGIMDASVLVRYELALRAPEKHWEQWLDGQRDKIRRALAVLEAEAIAE
LASHFDIAAISVACALGYLDFRHPDLEWRQDHPQLAAWYFEISQRPSMLA
TRPP

Ligand information

• Ligand ID: 99T
• InChI: InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t7-,8-/m0/s1
• InChIKey: ILLXYSCGSHMUFK-YUMQZZPRSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CSCCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CSCCC(O)=O)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CSCCC(O)=O)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CSCCC(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
  ACDLabs 12.01: O=C(NC(C(=O)NCC(=O)O)CSCCC(=O)O)CCC(C(=O)O)N
• Formula: C13 H21 N3 O8 S
• Name: L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine;
  S-(propanoic acid)glutathione
• ZINC: ZINC000003927904
• PDB chain: 4iji Chain G Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4iji Crystal structure of a glutathione transferase family member from Psuedomonas fluorescens Pf-5, target EFI-900011, with bound S-(propanoic acid)-glutathione
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S9 P10 Y11 P37 G51 K52 I53 D66 S67 Y113 Y167 R171
• Binding residue (residue number reindexed from 1): S10 P11 Y12 P38 G52 K53 I54 D67 S68 Y114 Y168 R172
• 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:4iji, PDBe:4iji, PDBj:4iji
• PDBsum: 4iji
• UniProt: Q4K4R5