Structure of PDB 3h52 Chain B Binding Site BS02

Receptor Information

>3h52 Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKW
AKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDL
IINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPK
DGLKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHE
VVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ

Ligand information

Ligand ID

486

InChI

InChI=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

InChIKey

VKHAHZOOUSRJNA-GCNJZUOMSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
OpenEye OEToolkits 1.5.0	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
CACTVS 3.341	CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C
OpenEye OEToolkits 1.5.0	CC#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 3.341	CC#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

Formula

C29 H35 N O2

Name

11-(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

PDB chain

3h52 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3h52 Molecular switch in the glucocorticoid receptor: active and passive antagonist conformations
Resolution	2.8 Å
Binding residue (original residue number in PDB)	M560 L563 N564 G567 Q570 M604 Q642 M646 Y735 L753
Binding residue (residue number reindexed from 1)	M33 L36 N37 G40 Q43 M77 Q115 M119 Y208 L226
Annotation score	1
Binding affinity	BindingDB: IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3h52, PDBe:3h52, PDBj:3h52
PDBsum	3h52
PubMed	19913032
UniProt	P04150\|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

[Back to BioLiP]