Structure of PDB 3wif Chain B Binding Site BS01

Receptor Information

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

DVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKINRVEAEDLGIYYCLQGSHVP
LTFGAGTTLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNR

Ligand information

• Ligand ID: ON5
• InChI: InChI=1S/C20H33ClO4/c1-2-3-6-9-15(22)12-13-17-16(18(21)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1
• InChIKey: RDZUDQFNGNUIKH-JZFBHDEDSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O)O
  CACTVS 3.385: CCCCC[CH](O)C=C[CH]1[CH](O)C[CH](Cl)[CH]1CC=CCCCC(O)=O
  ACDLabs 12.01: ClC1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
  OpenEye OEToolkits 1.7.6: CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)Cl)O)O
  CACTVS 3.385: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O
• Formula: C20 H33 Cl O4
• Name: (Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
• ZINC: ZINC000013836534
• PDB chain: 3wif Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wif Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H31 Y37 E39 G96
• Binding residue (residue number reindexed from 1): H31 Y37 E39 G96
• Annotation score: 1

External links

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