Structure of PDB 3whx Chain B Binding Site BS01

Receptor Information

>3whx Chain B (length=216) Species: 10090 (Mus musculus)

DVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKINRVEAEDLGIYYCLQGSHVP
LTFGAGTTLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNR

Ligand information

• Ligand ID: XPG
• InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
• InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC
  OpenEye OEToolkits 1.7.6: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
  OpenEye OEToolkits 1.7.6: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
  CACTVS 3.385: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
  CACTVS 3.385: CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
• Formula: C20 H34 O5
• Name: 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
  Prostaglandin E1
• ChEMBL: CHEMBL495
• DrugBank: DB00770
• ZINC: ZINC000003813088
• PDB chain: 3whx Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3whx Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Y37 E39 G96
• Binding residue (residue number reindexed from 1): Y37 E39 G96
• Annotation score: 4

External links

• PDB: RCSB:3whx, PDBe:3whx, PDBj:3whx
• PDBsum: 3whx