Structure of PDB 4mk3 Chain A Binding Site BS01

Receptor Information

>4mk3 Chain A (length=203) Species: 266264 (Cupriavidus metallidurans CH34)

MKLYASQTSPYARKVRVVLAEKKIDYEMIEENVWSPDTTIGRFNPLGKVP
CLVMEDGGAVFDSRVIAEYADTLSPVSRLIPQGSRERLEVRCWEALADGL
LDAALLARLEVTQRKESERSESWVQRQRSKIDAALTAMSTGLADKTWCTG
THYTLADVAVGCALAYLDFRFPDIAWRDRHPNLVAFQEKIEKRQSFIDTE
PPR

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: 4mk3 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mk3 Crystal structure of a glutathione transferase family member from Cupriavidus metallidurans CH34, target EFI-507362, with bound glutathione sulfinic acid (gso2h)
• Resolution: 1.501 Å
• Binding residue (original residue number in PDB): S9 Y11 V33 W34 K48 V49 D62 S63
• Binding residue (residue number reindexed from 1): S9 Y11 V33 W34 K48 V49 D62 S63
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.5.1.18: glutathione transferase.

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:4mk3, PDBe:4mk3, PDBj:4mk3
• PDBsum: 4mk3
• UniProt: Q1LJ46