Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T43206 Target Info
Target Name Nuclear receptor ROR-alpha (RORA)
Synonyms Retinoid-related orphan receptor-alpha; Retinoic acid-related orphan receptor alpha; RZRA; RAR-related orphan receptor A; Nuclear receptor subfamily 1 group F member 1; Nuclear receptor RZR-alpha; NR1F1
Target Type Preclinical Target
Gene Name RORA
Biochemical Class Nuclear hormone receptor
UniProt ID
RORA_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Cholesterol Ligand Info
Structure Description Crystal Structure of the complex between the Orphan Nuclear Hormone Receptor ROR(alpha)-LBD and Cholesterol PDB:1N83
Method X-ray diffraction Resolution 1.63 Å Mutation No [1]
PDB Sequence
HHLEVLFQGP
270
AELEHLAQNI
280
SKSHLETCQY
290
LREELQQITW
300
QTFLQEEIEN
310

YQNKQREVMW
320
QLCAIKITEA
330
IQYVVEFAKR
340
IDGFMELCQN
350
DQIVLLKAGS
360

LEVVFIRMCR
370
AFDSQNNTVY
380
FDGKYASPDV
390
FKSLGCEDFI
400
SFVFEFGKSL
410

CSMHLTEDEI
420
ALFSAFVLMS
430
ADRSWLQEKV
440
KIEKLQQKIQ
450
LALQHVLQKN
460

HREDGILTKL
470
ICKVSTLRAL
480
CGRHTEKLMA
490
FKAIYPDIVR
500
LHFPPLYKEL
510

F
Residue
Distance (Å)
TRP320
3.509
CYS323
3.976
ALA324
4.850
LYS326
3.473
ILE327
3.674
ALA330
3.687
VAL364
3.620
PHE365
4.065
ARG367
3.778
MET368
3.633
ARG370
4.872
ALA371
4.145
Residue
Distance (Å)
VAL379
3.990
TYR380
3.158
PHE381
3.784
PHE391
3.821
LEU394
3.556
CYS396
4.697
PHE399
3.756
ILE400
4.052
VAL403
3.758
HIS484
4.007
TYR507
4.201
Ligand Name: Cholesterol sulfate Ligand Info
Structure Description Crystal structure of the human RORalpha ligand binding domain in complex with cholesterol sulfate at 2.2A PDB:1S0X
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
HHLEVLFQGP
270
AELEHLAQNI
280
SKSHLETCQY
290
LREELQQITW
300
QTFLQEEIEN
310

YQNKQREVMW
320
QLCAIKITEA
330
IQYVVEFAKR
340
IDGFMELCQN
350
DQIVLLKAGS
360

LEVVFIRMCR
370
AFDSQNNTVY
380
FDGKYASPDV
390
FKSLGCEDFI
400
SFVFEFGKSL
410

CSMHLTEDEI
420
ALFSAFVLMS
430
ADRSWLQEKV
440
KIEKLQQKIQ
450
LALQHVLQKN
460

HREDGILTKL
470
ICKVSTLRAL
480
CGRHTEKLMA
490
FKAIYPDIVR
500
LHFPPLYKEL
510

F
Residue
Distance (Å)
THR287
4.889
CYS288
3.662
GLN289
2.993
TYR290
2.876
LEU295
4.392
TRP320
3.216
CYS323
3.477
ALA324
3.909
LYS326
3.748
ILE327
3.842
ALA330
3.840
TYR333
4.747
VAL364
3.915
PHE365
4.432
Residue
Distance (Å)
ARG367
3.504
MET368
3.808
ARG370
3.006
ALA371
3.735
VAL379
3.987
TYR380
3.445
PHE381
3.922
PHE391
3.949
LEU394
3.923
PHE399
4.132
ILE400
4.490
VAL403
3.912
HIS484
3.897
TYR507
4.024
Ligand Name: 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol Ligand Info
Structure Description Crystal structure of the orphan nuclear receptor RORalpha ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8) PDB:4S15
Method X-ray diffraction Resolution 1.90 Å Mutation No [3]
PDB Sequence
SMAELEHLAQ
278
NISKSHLETC
288
QYLREELQQI
298
TWQTFLQEEI
308
ENYQNKQREV
318

MWQLCAIKIT
328
EAIQYVVEFA
338
KRIDGFMELC
348
QNDQIVLLKA
358
GSLEVVFIRM
368

CRAFDSQNNT
378
VYFDGKYASP
388
DVFKSLGCED
398
FISFVFEFGK
408
SLCSMHLTED
418

EIALFSAFVL
428
MSADRSWLQE
438
KVKIEKLQQK
448
IQLALQHVLQ
458
KNHREDGILT
468

KLICKVSTLR
478
ALCGRHTEKL
488
MAFKAIYPDI
498
VRLHFPPLYK
508
ELFT
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
GLN289
2.783
TYR290
3.104
TRP320
3.983
CYS323
3.891
LYS326
3.770
ILE327
3.625
GLU329
4.897
ALA330
3.137
VAL364
3.719
PHE365
4.343
ARG367
3.834
MET368
3.624
ALA371
4.078
Residue
Distance (Å)
VAL379
3.611
TYR380
3.570
PHE381
3.904
PHE391
4.010
LEU394
3.829
CYS396
4.715
PHE399
3.734
ILE400
4.184
VAL403
3.676
HIS484
4.302
LYS487
3.854
TYR507
4.343
References  Top
REF 1 X-ray structure of the hRORalpha LBD at 1.63 A: structural and functional data that cholesterol or a cholesterol derivative is the natural ligand of RORalpha. Structure. 2002 Dec;10(12):1697-707.
REF 2 Crystal structure of the human RORalpha Ligand binding domain in complex with cholesterol sulfate at 2.2 A. J Biol Chem. 2004 Apr 2;279(14):14033-8.
REF 3 Identification of natural RORGamma ligands that regulate the development of lymphoid cells. Cell Metab. 2015 Feb 3;21(2):286-298.

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