Structure of PDB 8cc1 Chain H Binding Site BS01

Receptor Information

>8cc1 Chain H (length=221) Species: 10090 (Mus musculus)

EVQLVESGGGLVKPGGSLKLSCAASGFAFGNYDMSWVRQTPEKRLEWVAF
IGSGGGRIYYGDTMKGRFTISRDNAKNTLYLQMSSLKSEDTAMYYCTRHY
NYYYSMDYWGQGTSVIVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVT
CNVAHPASSTKVDKKIVPRDC

Ligand information

• Ligand ID: TUA
• 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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
  ACDLabs 12.01: C2=CC(=O)C=C3CCC1C4C(CC(C1C23C)O)(C(CC4)(O)C(CO)=O)C
  OpenEye OEToolkits 2.0.7: CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O
  CACTVS 3.385: C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CC[C]2(O)C(=O)CO
  CACTVS 3.385: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
• Formula: C21 H28 O5
• Name: prednisolone;
  (11alpha)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione
• ChEMBL: CHEMBL131
• DrugBank: DB00860
• ZINC: ZINC000003833821
• PDB chain: 8cc1 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cc1 Structural insight to elucidate the binding specificity of the anti-cortisol Fab fragment with glucocorticoids.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W47 F50 R57 Y59 Y60 D62 Y104
• Binding residue (residue number reindexed from 1): W47 F50 R57 Y59 Y60 D62 Y104
• Annotation score: 1

External links

• PDB: RCSB:8cc1, PDBe:8cc1, PDBj:8cc1
• PDBsum: 8cc1
• PubMed: 37100101