Structure of PDB 3gn8 Chain A Binding Site BS02

Receptor Information

>3gn8 Chain A (length=249) Species: 9606 (Homo sapiens)

APTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWA
KALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLV
INEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKD
GLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEM
VGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK

Ligand information

• Ligand ID: DEX
• InChI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
• InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
• SMILES:
  CACTVS 3.341: C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO
  CACTVS 3.341: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
  ACDLabs 10.04: O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=O)C=C1)CCC4C2CC3C)C)C
  OpenEye OEToolkits 1.5.0: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
• Formula: C22 H29 F O5
• Name: DEXAMETHASONE;
  9A-FLUORO-16BETA-METHYLPREDNISOLONE
• ChEMBL: CHEMBL384467
• DrugBank: DB01234
• ZINC: ZINC000003875332
• PDB chain: 3gn8 Chain A Residue 247

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gn8 An epistatic ratchet constrains the direction of glucocorticoid receptor evolution
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): M29 L32 N33 Q39 M70 M73 F92 Q111 F204 C205 T208
• Binding residue (residue number reindexed from 1): M32 L35 N36 Q42 M73 M76 F95 Q114 F207 C208 T211
• Annotation score: 1

External links

• PDB: RCSB:3gn8, PDBe:3gn8, PDBj:3gn8
• PDBsum: 3gn8
• PubMed: 19779450