Structure of PDB 6xpc Chain B Binding Site BS01

Receptor Information

>6xpc Chain B (length=189) Species: 9606 (Homo sapiens)

TAHLSVVAEDGSAVSATSTINLYFGSKVRSPVSGILFNNEMDDFSSPSIT
NEFGVPPSPANFIQPGKQPLSSMCPTIMVGQDGQVRMVVGAAGGTQITTA
TALAIIYNLWFGYDVKRAVEEPRLHNQLLPNVTTVERNIDQAVTAALETR
HHHTQIASTFIAVVQAIVRTAGGWAAASDSRKGGEPAGY

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: 6xpc Chain B Residue 1103

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xpc Crystal structures of glutathione- and inhibitor-bound human GGT1: critical interactions within the cysteinylglycine binding site.
• Resolution: 2.26 Å
• Binding residue (original residue number in PDB): T381 N401 Y403 D423 S451 S452 G473 G474
• Binding residue (residue number reindexed from 1): T1 N21 Y23 D43 S71 S72 G93 G94
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.3.2.2: gamma-glutamyltransferase.
  3.4.19.13: glutathione gamma-glutamate hydrolase.
  3.4.19.14: leukotriene-C4 hydrolase.

Gene Ontology

Molecular Function

• GO:0036374 glutathione hydrolase activity

Biological Process

• GO:0006751 glutathione catabolic process

External links

• PDB: RCSB:6xpc, PDBe:6xpc, PDBj:6xpc
• PDBsum: 6xpc
• PubMed: 33187988
• UniProt: P19440|GGT1_HUMAN Glutathione hydrolase 1 proenzyme (Gene Name=GGT1)