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 | Dexamethasone | Ligand Info | |||
| Canonical SMILES | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C | ||||
| 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 | ||||
| PubChem Compound ID | 5743 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4UDC GR in complex with dexamethasone | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
TPTLVSLLEV
538 IEPEVLYAGY548 DSSVPDSTWR558 IMTTLNMLGG568 RQVIAAVKWA578 KAIPGFRNLH 588 LDDQMTLLQY598 SWMSLMAFAL608 GWRSYRQSSA618 NLLCFAPDLI628 INEQRMTLPD 638 MYDQCKHMLY648 VSSELHRLQV658 SYEEYLCMKT668 LLLLSSVPKD678 GLKSQELFDE 688 IRMTYIKELG698 KAIVKREGNS708 SQNWQRFYQL718 TKLLDSMHEV728 VENLLNYCFQ 738 TFLDKTMSIE748 FPEMLAEIIT758 NQIPKYSNGN768 IKKLLFHQ
|
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|
|
MET560
3.556
LEU563
3.225
ASN564
2.908
LEU566
4.066
GLY567
3.589
GLN570
2.963
TRP600
3.940
MET601
3.784
MET604
3.632
ALA605
4.100
LEU608
4.208
|
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| PDB ID: 1P93 CRYSTAL STRUCTURE OF THE AGONIST FORM OF GLUCOCORTICOID RECEPTOR | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
QLTPTLVSLL
536 EVIEPEVLYA546 GYDSSVPDST556 WRIMTTLNML566 GGRQVIAAVK576 WAKAIPGFRN 586 LHLDDQMTLL596 QYSWMSLMAF606 ALGWRSYRQS616 SANLLCFAPD626 LIINEQRMTL 636 PDMYDQCKHM646 LYVSSELHRL656 QVSYEEYLCM666 KTLLLLSSVP676 KDGLKSQELF 686 DEIRMTYIKE696 LGKAIVKRSS709 QNWQRFYQLT719 KLLDSMHEVV729 ENLLNYCFQT 739 FLDKTMSIEF749 PEMLAEIITN759 QIPKYSNGNI769 KKLLFHQ
|
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|
|
MET560
3.296
LEU563
3.558
ASN564
2.849
LEU566
3.824
GLY567
3.648
GLN570
3.216
TRP600
4.096
MET601
3.686
MET604
3.338
ALA605
4.189
LEU608
4.019
|
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| PDB ID: 7KRJ The GR-Maturation Complex: Glucocorticoid Receptor in complex with Hsp90 and co-chaperone p23 | ||||||
| Method | Electron microscopy | Resolution | 2.56 Å | Mutation | Yes | [3] |
| PDB Sequence |
ATLPQLTPTL
532 VSLLEVIEPE542 VLYAGYDSSV552 PDSTWRIMTT562 LNMLGGRQVI572 AAVKWAKAIP 582 GFRNLHLDDQ592 MTLLQYSWMS602 LMAFALGWRS612 YRQSSANLLC622 FAPDLIINEQ 632 RMTLPCMYDQ642 CKHMLYVSSE652 LHRLQVSYEE662 YLCMKTLLLL672 SSVPKDGLKS 682 QELFDEIRMT692 YIKELGKAIV702 KREGNSSQNW712 QRFYQLTKLL722 DSMHEVVENL 732 LNYCFQTFLD742 KTMSIEFPEM752 LAEIITNQIP762 KYSNGNIKKL772 LFHQK |
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|
|
MET560
3.102
LEU563
2.849
ASN564
2.827
LEU566
3.242
GLY567
3.140
GLN570
1.970
TRP600
3.325
MET601
3.359
MET604
2.790
ALA605
4.272
ALA607
4.972
LEU608
3.377
|
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| PDB ID: 1M2Z Crystal structure of a dimer complex of the human glucocorticoid receptor ligand-binding domain bound to dexamethasone and a TIF2 coactivator motif | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
ATLPQLTPTL
532 VSLLEVIEPE542 VLYAGYDSSV552 PDSTWRIMTT562 LNMLGGRQVI572 AAVKWAKAIP 582 GFRNLHLDDQ592 MTLLQYSWMS602 LMAFALGWRS612 YRQSSANLLC622 FAPDLIINEQ 632 RMTLPCMYDQ642 CKHMLYVSSE652 LHRLQVSYEE662 YLCMKTLLLL672 SSVPKDGLKS 682 QELFDEIRMT692 YIKELGKAIV702 KREGNSSQNW712 QRFYQLTKLL722 DSMHEVVENL 732 LNYCFQTFLD742 KTMSIEFPEM752 LAEIITNQIP762 KYSNGNIKKL772 LFHQK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEX or .DEX2 or .DEX3 or :3DEX;style chemicals stick;color identity;select .A:560 or .A:563 or .A:564 or .A:566 or .A:567 or .A:570 or .A:600 or .A:601 or .A:604 or .A:605 or .A:608 or .A:611 or .A:623 or .A:642 or .A:646 or .A:732 or .A:735 or .A:736 or .A:739 or .A:747 or .A:749 or .A:753; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET560
3.732
LEU563
3.234
ASN564
3.037
LEU566
4.173
GLY567
3.818
GLN570
3.064
TRP600
3.931
MET601
3.576
MET604
3.677
ALA605
3.960
LEU608
4.179
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure. 2015 Dec 1;23(12):2280-2290. | ||||
| REF 2 | 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 3 | Structure of Hsp90-p23-GR reveals the Hsp90 client-remodelling mechanism. Nature. 2022 Jan;601(7893):465-469. | ||||
| REF 4 | Crystal structure of the glucocorticoid receptor ligand binding domain reveals a novel mode of receptor dimerization and coactivator recognition. Cell. 2002 Jul 12;110(1):93-105. | ||||
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