Structure of PDB 8cc0 Chain L Binding Site BS01

Receptor Information

>8cc0 Chain L (length=211) Species: 10090 (Mus musculus)

DIELTQSPAVMSAFPGEEVTMTCSASSSINYMHWYQQKPGTSPKRWIYDT
SKLASGVPARFSGSGSGTSYSLTISSMEAEDAATYYCHQRSIFTFGSGTK
LEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGS
ERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTS
PIVKSFNRNEC

Ligand information

• Ligand ID: UQC
• InChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
• InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
• SMILES:
  CACTVS 3.385: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23
  CACTVS 3.385: C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)CC(=O)[CH]23
  OpenEye OEToolkits 2.0.7: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
  OpenEye OEToolkits 2.0.7: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
• Formula: C21 H28 O5
• Name: Cortisone;
  (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;
  17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione
• ChEMBL: CHEMBL1499
• DrugBank: DB14681
• ZINC: ZINC000004083557
• PDB chain: 8cc0 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cc0 Structural insight to elucidate the binding specificity of the anti-cortisol Fab fragment with glucocorticoids.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): R90 S91 F93
• Binding residue (residue number reindexed from 1): R90 S91 F93
• Annotation score: 1

External links

• PDB: RCSB:8cc0, PDBe:8cc0, PDBj:8cc0
• PDBsum: 8cc0
• PubMed: 37100101