Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40016 | Target Info | |||
| Target Name | Glucocorticoid receptor (NR3C1) | ||||
| Synonyms | Nuclear receptor subfamily 3 group C member 1; GRL; GR | ||||
| Target Type | Successful Target | ||||
| Gene Name | NR3C1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Mifepristone | Ligand Info | |||
| Canonical SMILES | CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O | ||||
| 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 | ||||
| PubChem Compound ID | 55245 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1NHZ Crystal Structure of the Antagonist Form of Glucocorticoid Receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
PTLVSLLEVI
539 EPEVLYAGYD549 SSVPDSTWRI559 MTTLNMLGGR569 QVIAAVKWAK579 AIPGFRNLHL 589 DDQMTLLQYS599 WMSLMAFALG609 WRSYRQSSAN619 LLCFAPDLII629 NEQRMTLPDM 639 YDQCKHMLYV649 SSELHRLQVS659 YEEYLCMKTL669 LLLSSVPKDG679 LKSQELFDEI 689 RMTYIKELGK699 AIVKREGNSS709 QNWQRFYQLT719 KLLDSMHEVV729 ENLLNYCFQT 739 FLDKTMSIEF749 PEMLAEIITN759 NIKKLLFHQ
|
|||||
|
|
MET560
3.604
LEU563
3.233
ASN564
3.772
LEU566
4.321
GLY567
3.820
GLY568
4.118
GLN570
2.768
VAL571
3.720
TRP600
3.652
MET601
3.650
MET604
3.614
|
|||||
| PDB ID: 5UC3 Structure of the dominant negative mutant Glucocorticoid Receptor alpha (L733K/N734P) complexed with RU-486 | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [2] |
| PDB Sequence |
PQLTPTLVSL
535 LEVIEPEVLY545 AGYDSSVPDS555 TWRIMTTLNM565 LGGRQVIAAV575 KWAKAIPGFR 585 NLHLDDQMTL595 LQYSWMFLMA605 FALGWRSYRQ615 SSANLLCFAP625 DLIINEQRMT 635 LPCMYDQCKH645 MLYVSSELHR655 LQVSYEEYLC665 MKTLLLLSSV675 PKDGLKSQEL 685 FDEIRMTYIK695 ELGKAIVKRE705 GNSSQNWQRF715 YQLTKLLDSM725 HEVVENLKPY 735 CFQTFLDKTM745 SIGNIKKLLF774 HQ
|
|||||
|
|
MET560
3.570
LEU563
3.603
ASN564
3.375
LEU566
3.937
GLY567
3.699
GLY568
4.333
GLN570
2.730
VAL571
4.060
TRP600
3.482
MET601
4.377
MET604
3.381
ALA605
4.443
|
|||||
| PDB ID: 3H52 Crystal structure of the antagonist form of human glucocorticoid receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
HMLTPTLVSL
535 LEVIEPEVLY545 AGYDSSVPDS555 TWRIMTTLNM565 LGGRQVIAAV575 KWAKAIPGFR 585 NLHLDDQMTL595 LQYSWMSLMA605 FALGWRSYRQ615 SSANLLCFAP625 DLIINEQRMT 635 LPDMYDQCKH645 MLYVSSELHR655 LQVSYEEYLC665 MKTLLLLSSV675 PKDGLKSQAL 685 FDAIRMTYIK695 ELGKAIVKRE705 GNSSQNSQRF715 YQLTKLLDSM725 HEVVENLLNY 735 CFQTFLDKTM745 SIEFPEMLAE755 IITNQIPGNI769 KKLLFHQ
|
|||||
|
|
MET560
3.757
LEU563
3.771
ASN564
3.291
LEU566
4.350
GLY567
3.287
GLY568
3.896
GLN570
2.625
VAL571
3.438
TRP600
4.184
MET601
3.680
MET604
4.032
ALA605
4.212
LEU608
4.134
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The three-dimensional structures of antagonistic and agonistic forms of the glucocorticoid receptor ligand-binding domain: RU-486 induces a transconformation that leads to active antagonism. J Biol Chem. 2003 Jun 20;278(25):22748-54. | ||||
| REF 2 | Nuclear receptor | ||||
| REF 3 | Molecular switch in the glucocorticoid receptor: active and passive antagonist conformations. J Mol Biol. 2010 Jan 22;395(3):568-77. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.