Structure of PDB 3h52 Chain D Binding Site BS01

Receptor Information
>3h52 Chain D (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAK
AIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLII
NEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDG
LKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVV
ENLLNYCFQTFLEMLAEIITNQINGNIKKLLFHQ
Ligand information
Ligand ID486
InChIInChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
InChIKeyVKHAHZOOUSRJNA-GCNJZUOMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
OpenEye OEToolkits 1.5.0CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C
OpenEye OEToolkits 1.5.0CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C
FormulaC29 H35 N O2
Name11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE;
RU-486;
MIFEPRISTONE
ChEMBLCHEMBL1276308
DrugBankDB00834
ZINCZINC000003831128
PDB chain3h52 Chain D Residue 2 [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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PDB3h52 Molecular switch in the glucocorticoid receptor: active and passive antagonist conformations
Resolution2.8 Å
Binding residue
(original residue number in PDB)
L563 N564 G567 Q570 M601 M639 Y735 C736 L753
Binding residue
(residue number reindexed from 1)
L34 N35 G38 Q41 M72 M110 Y206 C207 L215
Annotation score1
Binding affinityBindingDB: IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3h52, PDBe:3h52, PDBj:3h52
PDBsum3h52
PubMed19913032
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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