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 20-Hydroxycholesterol Ligand Info
Canonical SMILES CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChI 1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey MCKLJFJEQRYRQT-APGJSSKUSA-N
PubChem Compound ID 121935
Drug Binding Sites of Target  Top
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
Residue
Distance (Å)
CYS285
4.295
GLN286
2.739
LEU287
3.952
TRP317
4.318
CYS320
3.737
HIS323
3.721
LEU324
4.123
ALA327
4.159
VAL361
3.810
ARG364
3.919
MET365
3.790
ALA368
4.090
VAL376
4.119
Residue
Distance (Å)
PHE377
4.246
PHE378
3.918
PHE388
3.401
LEU391
3.692
LEU396
3.736
ILE397
3.960
ILE400
3.868
PHE401
3.873
HIS479
3.706
ARG482
4.149
LEU483
3.796
PHE486
3.731
PDB ID: 6T4W      ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark
Method X-ray diffraction Resolution 1.71 Å Mutation No [1]
PDB Sequence
TEIEHLVQSV
277
CKSYRETCQL
287
RLEDLLRQRS
297
NIFSREEVTG
307
YQRKSMWEMW
317

ERCAHHLTEA
327
IQYVVEFAKR
337
LSGFMELCQN
347
DQIVLLKAGA
357
MEVVLVRMCR
367

AYNADNRTVF
377
FEGKYGGMEL
387
FRALGCSELI
397
SSIFDFSHSL
407
SALHFSEDEI
417

ALYTALVLIN
427
AHRPGLQEKR
437
KVEQLQYNLE
447
LAFHHHLHKT
457
HRQSILAKLP
467

PKGKLRSLCS
477
QHVERLQIFQ
487
HLHPIVVQAA
497
FPPLYKELFS
507
Residue
Distance (Å)
CYS285
4.167
GLN286
2.704
LEU287
4.025
TRP317
4.125
CYS320
3.753
HIS323
3.628
LEU324
4.053
ALA327
4.071
VAL361
3.821
ARG364
4.005
MET365
3.851
ALA368
4.240
VAL376
4.130
Residue
Distance (Å)
PHE377
4.217
PHE378
3.866
PHE388
3.345
LEU391
3.758
CYS393
4.630
LEU396
3.678
ILE397
3.909
ILE400
3.843
PHE401
3.875
HIS479
3.591
ARG482
3.982
LEU483
3.730
PHE486
3.789
PDB ID: 6T4U      ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
TEIEHLVQSV
277
CKSYRETCQL
287
RLEDLLRQRS
297
NIFSREEVTG
307
YQRKSMWEMW
317

ERCAHHLTEA
327
IQYVVEFAKR
337
LSGFMELCQN
347
DQIVLLKAGA
357
MEVVLVRMCR
367

AYNADNRTVF
377
FEGKYGGMEL
387
FRALGCSELI
397
SSIFDFSHSL
407
SALHFSEDEI
417

ALYTALVLIN
427
AHRPGLQEKR
437
KVEQLQYNLE
447
LAFHHHLHKT
457
HRQSILAKLP
467

PKGKLRSLCS
477
QHVERLQIFQ
487
HLHPIVVQAA
497
FPPLYKELFS
507
Residue
Distance (Å)
CYS285
4.344
GLN286
2.827
LEU287
3.946
TRP317
3.910
CYS320
3.787
HIS323
3.743
LEU324
4.096
ALA327
4.192
VAL361
3.875
ARG364
3.876
MET365
3.555
ALA368
4.074
VAL376
3.980
Residue
Distance (Å)
PHE377
4.177
PHE378
3.913
PHE388
3.166
LEU391
3.938
LEU396
3.852
ILE397
3.859
ILE400
3.888
PHE401
3.891
HIS479
3.608
ARG482
4.361
LEU483
3.630
PHE486
4.069
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.

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