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 | Chaps | Ligand Info | |||
| Canonical SMILES | CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C | ||||
| InChI | 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 | ||||
| InChIKey | UMCMPZBLKLEWAF-BCTGSCMUSA-N | ||||
| PubChem Compound ID | 107670 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4UDD GR in complex with desisobutyrylciclesonide | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
TPTLVSLLEV
538 IEPEVLYAGY548 DSSVPDSTWR558 IMTTLNMLGG568 RQMIAAVKWA578 KAIPGFRNLH 588 LDDQMTLLQY598 SWMSLMAFAL608 GWRSYRQSSA618 NLLCFAPDLI628 INEQRMTLPD 638 MYDQCKHMLY648 VSSELHRLQV658 SYEEYLCMKT668 LLLLSSVPKD678 GLKSQELFDE 688 IRMTYIKELG698 KAIVKREGNS708 SQNWQRFYQL718 TKLLDSMHEV728 VENLLNYCFQ 738 TFLDKTMSIE748 FPEMLAEIIT758 NQIPKYSNGN768 IKKLLFHQK
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THR556
3.859
TRP557
3.921
MET560
4.049
ASP638
4.659
TYR640
2.963
ASP641
3.594
GLN642
3.557
LYS644
3.737
HIS645
3.672
TYR648
3.559
MET691
3.671
ILE694
4.213
LYS695
3.430
GLY698
3.915
ILE701
4.768
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| PDB ID: 5NFP Glucocorticoid Receptor in complex with budesonide | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
PTLVSLLEVI
539 EPEVLYAGYD549 SSVPDSTWRI559 MTTLNMLGGR569 QMIAAVKWAK579 AIPGFRNLHL 589 DDQMTLLQYS599 WMSLMAFALG609 WRSYRQSSAN619 LLCFAPDLII629 NEQRMTLPDM 639 YDQCKHMLYV649 SSELHRLQVS659 YEEYLCMKTL669 LLLSSVPKDG679 LKSQELFDEI 689 RMTYIKELGK699 AIVKREGNSS709 QNWQRFYQLT719 KLLDSMHEVV729 ENLLNYCFQT 739 FLDKTMSIEF749 PEMLAEIITN759 QIPKYSNGNI769 KKLLFHQ
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| PDB ID: 5G3J Discovery of New Selective Glucocorticoid Receptor Agonist Leads | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
TPTLVSLLEV
538 IEPEVLYAGY548 DSSVPDSTWR558 IMTTLNMLGG568 RQMIAAVKWA578 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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| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CPS or .CPS2 or .CPS3 or :3CPS;style chemicals stick;color identity;select .A:556 or .A:557 or .A:560 or .A:637 or .A:638 or .A:641 or .A:642 or .A:735 or .A:738 or .A:739 or .A:745 or .A:747; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases. J Med Chem. 2017 Oct 26;60(20):8591-8605. | ||||
| REF 3 | Discovery of new selective glucocorticoid receptor agonist leads. Bioorg Med Chem Lett. 2017 Feb 1;27(3):437-442. | ||||
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