Structure of PDB 3ry9 Chain B Binding Site BS01

Receptor Information
>3ry9 Chain B (length=247) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APTMISILEAIEPDVIYAGYDLPDTTNRLLSSLNRLGGRQMISAVKWAKA
LPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYQHTNGNMLYFAPDLIFN
EERMQQSSMYELCKGMHKISLEFVRLQVSYEEYLCMKVLLLLSTVPKDGL
KSQAAFDEIRMSYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHDLVG
GLLQFCFYTFVESKTLSVEFPEMLVEIISNQLPKVMAGMAKPLLFHQ
Ligand information
Ligand ID1CA
InChIInChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyZESRJSPZRDMNHY-YFWFAHHUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
FormulaC21 H30 O3
NameDESOXYCORTICOSTERONE;
4-PREGNEN-21-OL-3,20-DIONE;
DOC;
21-HYDROXYPROGESTERONE
ChEMBLCHEMBL1498
DrugBank
ZINCZINC000003833823
PDB chain3ry9 Chain B Residue 250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ry9 Mechanisms for the evolution of a derived function in the ancestral glucocorticoid receptor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L32 N33 Q39 M70 M73 M108 C205 T208
Binding residue
(residue number reindexed from 1)		L33 N34 Q40 M71 M74 M109 C206 T209
Annotation score4
External links