Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T25307 Target Info
Target Name Nuclear receptor ROR-gamma (RORG)
Synonyms Retinoid-related orphan receptor-gamma; RZRG; RORG; RAR-related orphan receptor C; Nuclear receptor subfamily 1 group F member 3; Nuclear receptor RZR-gamma; NR1F3
Target Type Clinical trial Target
Gene Name RORC
Biochemical Class Nuclear hormone receptor
UniProt ID
RORG_HUMAN
Ligand General Information  Top
Ligand Name 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid Ligand Info
PubChem Substance ID 402372752
Drug Binding Sites of Target  Top
PDB ID: 6T4X      ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26
Method X-ray diffraction Resolution 1.48 Å Mutation No [1]
PDB Sequence
LTEIEHLVQS
276
VCKSYRETCQ
286
LRLEDLLRQR
296
SNIFSREEVT
306
GYQRKSMWEM
316

WERCAHHLTE
326
AIQYVVEFAK
336
RLSGFMELCQ
346
NDQIVLLKAG
356
AMEVVLVRMC
366

RAYNADNRTV
376
FFEGKYGGME
386
LFRALGCSEL
396
ISSIFDFSHS
406
LSALHFSEDE
416

IALYTALVLI
426
NAHRPGLQEK
436
RKVEQLQYNL
446
ELAFHHHLHK
456
THRQSILAKL
466

PPKGKLRSLC
476
SQHVERLQIF
486
QHLHPIVVQA
496
AFPPLYKELF
506
S
Residue
Distance (Å)
TRP317
3.644
ALA321
3.774
LEU324
3.488
THR325
3.544
ILE328
3.724
GLN329
2.757
LEU353
3.192
LYS354
3.010
ALA355
4.852
ALA357
3.741
MET358
3.586
VAL480
3.486
LEU483
3.443
Residue
Distance (Å)
GLN484
3.361
GLN487
3.949
ILE492
3.824
VAL494
4.519
GLN495
3.775
ALA496
3.491
ALA497
2.790
PHE498
2.803
PRO499
4.418
LEU501
4.014
TYR502
3.649
LEU505
3.547
PHE506
3.600
PDB ID: 6T4J      ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26
Method X-ray diffraction Resolution 1.79 Å Mutation No [1]
PDB Sequence
LTEIEHLVQS
276
VCKSYRETCQ
286
LRLEDLLRQR
296
SNIFSREEVT
306
GYQRKSMWEM
316

WERCAHHLTE
326
AIQYVVEFAK
336
RLSGFMELCQ
346
NDQIVLLKAG
356
AMEVVLVRMC
366

RAYNADNRTV
376
FFEGKYGGME
386
LFRALGCSEL
396
ISSIFDFSHS
406
LSALHFSEDE
416

IALYTALVLI
426
NAHRPGLQEK
436
RKVEQLQYNL
446
ELAFHHHLHK
456
THRQSILAKL
466

PPKGKLRSLC
476
SQHVERLQIF
486
QHLHPIVVQA
496
AFPPLYKELF
506
S
Residue
Distance (Å)
TRP317
3.662
ALA321
3.814
LEU324
3.501
THR325
3.555
ILE328
3.698
GLN329
2.919
LEU353
3.252
LYS354
3.011
ALA355
4.853
ALA357
3.772
MET358
3.428
VAL480
3.630
LEU483
3.471
Residue
Distance (Å)
GLN484
3.354
GLN487
3.899
ILE492
4.002
VAL494
4.494
GLN495
3.765
ALA496
3.533
ALA497
2.813
PHE498
2.865
PRO499
4.437
LEU501
3.970
TYR502
3.578
LEU505
3.560
PHE506
3.577
PDB ID: 6T4G      ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26
Method X-ray diffraction Resolution 1.93 Å Mutation No [1]
PDB Sequence
LTEIEHLVQS
276
VCKSYRETCQ
286
LRLEDLLRQR
296
SNIFSREEVT
306
GYQRKSMWEM
316

WERCAHHLTE
326
AIQYVVEFAK
336
RLSGFMELCQ
346
NDQIVLLKAG
356
AMEVVLVRMC
366

RAYNADNRTV
376
FFEGKYGGME
386
LFRALGCSEL
396
ISSIFDFSHS
406
LSALHFSEDE
416

IALYTALVLI
426
NAHRPGLQEK
436
RKVEQLQYNL
446
ELAFHHHLHK
456
THRQSILAKL
466

PPKGKLRSLC
476
SQHVERLQIF
486
QHLHPIVVQA
496
AFPPLYKELF
506
S
Residue
Distance (Å)
TRP317
3.810
ALA321
3.672
LEU324
3.567
THR325
3.299
ILE328
3.745
GLN329
2.886
LEU353
3.474
LYS354
2.878
ALA355
4.879
ALA357
3.839
MET358
3.597
VAL480
3.640
LEU483
3.359
Residue
Distance (Å)
GLN484
3.270
GLN487
3.540
ILE492
4.087
VAL494
4.822
GLN495
4.088
ALA496
3.532
ALA497
2.811
PHE498
2.846
PRO499
4.504
LEU501
3.929
TYR502
3.530
LEU505
3.660
PHE506
3.476
PDB ID: 6SAL      ROR(gamma)t ligand binding domain in complex with allosteric ligand FM26
Method X-ray diffraction Resolution 1.61 Å Mutation Yes [2]
PDB Sequence
SLTEIEHLVQ
275
SVCKSYRETC
285
QLRLEDLLRQ
295
RSNIFSREEV
305
TGYQRKSMWE
315

MWERCAHHLT
325
EAIQYVVEFA
335
KRLSGFMELC
345
QNDQIVLLKA
355
GAMEVVLVRM
365

CRAYNADNRT
375
VFFEGKYGGM
385
ELFRALGCSE
395
LISSIFDFSH
405
SLSALHFSED
415

EIALYTALVL
425
INAHRPGLQE
435
KRKVEQLQYN
445
LELAFHHHLH
455
KTHRQSILAK
465

LPPKGKLRSL
475
CSQHVERLQI
485
FQHLHPIVVQ
495
AAFPPLYKEL
505
FS
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3E or .L3E2 or .L3E3 or :3L3E;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP317
3.651
ALA321
3.863
LEU324
3.534
THR325
3.513
ILE328
3.676
GLN329
2.844
LEU353
3.281
LYS354
2.945
ALA355
4.836
ALA357
3.696
MET358
3.364
VAL480
3.646
LEU483
3.456
Residue
Distance (Å)
GLN484
3.255
GLN487
3.798
ILE492
3.959
VAL494
4.270
GLN495
3.757
ALA496
3.556
ALA497
2.780
PHE498
2.771
PRO499
4.350
LEU501
4.069
TYR502
3.554
LEU505
3.597
PHE506
3.716
PDB ID: 6T4T      ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26
Method X-ray diffraction Resolution 1.62 Å Mutation No [1]
PDB Sequence
LTEIEHLVQS
276
VCKSYRETCQ
286
LRLEDLLRQR
296
SNIFSREEVT
306
GYQRKSMWEM
316

WERCAHHLTE
326
AIQYVVEFAK
336
RLSGFMELCQ
346
NDQIVLLKAG
356
AMEVVLVRMC
366

RAYNADNRTV
376
FFEGKYGGME
386
LFRALGCSEL
396
ISSIFDFSHS
406
LSALHFSEDE
416

IALYTALVLI
426
NAHRPGLQEK
436
RKVEQLQYNL
446
ELAFHHHLHK
456
THRQSILAKL
466

PPKGKLRSLC
476
SQHVERLQIF
486
QHLHPIVVQA
496
AFPPLYKELF
506
S
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L3E or .L3E2 or .L3E3 or :3L3E;style chemicals stick;color identity;select .A:317 or .A:321 or .A:324 or .A:325 or .A:328 or .A:329 or .A:353 or .A:354 or .A:355 or .A:357 or .A:358 or .A:480 or .A:483 or .A:484 or .A:487 or .A:492 or .A:494 or .A:495 or .A:496 or .A:497 or .A:498 or .A:499 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TRP317
3.625
ALA321
3.800
LEU324
3.485
THR325
3.520
ILE328
3.701
GLN329
2.737
LEU353
3.186
LYS354
2.992
ALA355
4.845
ALA357
3.745
MET358
3.517
VAL480
3.584
LEU483
3.445
Residue
Distance (Å)
GLN484
3.282
GLN487
3.842
ILE492
3.854
VAL494
4.477
GLN495
3.719
ALA496
3.497
ALA497
2.772
PHE498
2.751
PRO499
4.403
LEU501
4.014
TYR502
3.667
LEU505
3.606
PHE506
3.629
References  Top
REF 1 Cooperativity between the orthosteric and allosteric ligand binding sites of RORGammat. Proc Natl Acad Sci U S A. 2021 Feb 9;118(6):e2021287118.
REF 2 Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor Gammat (RORGammat) Inverse Agonists. J Med Chem. 2020 Jan 9;63(1):241-259.

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