Structure of PDB 2pbj Chain B Binding Site BS02

Receptor Information

>2pbj Chain B (length=274) Species: 9541 (Macaca fascicularis)

LQLTLYQYKTCPFCSKVRAFLDFHALPYQVVEVNPVLRAEIKFSSYRKVP
ILVAQEGESSQQLNDSSVIISALKTYLVSGQPLEEIITYYPAMKAVNDQG
KEVTEFGNKYWLMLNEKEAQQVYSGKEARTEEMKWRQWADDWLVHLISPN
VYRTPTEALASFDYIVREGKFGAVEGAVAKYMGAAAMYLISKRLKSRHRL
QDNVREDLYEAADKWVAAVGKDRPFMGGQKPNLADLAVYGVLRVMEGLDA
FDDLMQHTHIQPWYLRVERAITEA

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: 2pbj Chain B Residue 477

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pbj PGH2 degradation pathway catalyzed by GSH-heme complex bound microsomal prostaglandin E2 synthase type 2: the first example of a dual-function enzyme.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y107 F112 K147 V148 D164 S165
• Binding residue (residue number reindexed from 1): Y8 F13 K48 V49 D65 S66
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y107 C110 F112 C113
• Catalytic site (residue number reindexed from 1): Y8 C11 F13 C14
• Enzyme Commision number: 5.3.99.3: prostaglandin-E synthase.

Gene Ontology

Molecular Function

• GO:0050220 prostaglandin-E synthase activity

External links

• PDB: RCSB:2pbj, PDBe:2pbj, PDBj:2pbj
• PDBsum: 2pbj
• PubMed: 17585783
• UniProt: Q9N0A4|PGES2_MACFA Prostaglandin E synthase 2 (Gene Name=PTGES2)