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4NB6
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BU of 4nb6 by Molmil
Crystal structure of the ligand binding domain of RORC with T0901317
Descriptor: N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma
Authors:Hymowitz, S.G, Boenig-de Leon, G.
Deposit date:2013-10-22
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc.
Bioorg.Med.Chem.Lett., 23, 2013
4WLB
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BU of 4wlb by Molmil
Crystal structure of RORc in complex with a partial inverse agonist compound
Descriptor: L(+)-TARTARIC ACID, N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide, Nuclear receptor ROR-gamma, ...
Authors:Boenig, G, Hymowitz, S.G, Kiefer, J.R.
Deposit date:2014-10-07
Release date:2014-11-12
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:A reversed sulfonamide series of selective RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
4QM0
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BU of 4qm0 by Molmil
Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist
Descriptor: DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma
Authors:Boenig, G, Hymowitz, S.G, Wang, W.
Deposit date:2014-06-14
Release date:2014-09-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.195 Å)
Cite:Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
4WPF
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BU of 4wpf by Molmil
Crystal structure of RORc in complex with a phenyl sulfonamide agonist
Descriptor: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS
Authors:Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G.
Deposit date:2014-10-18
Release date:2015-01-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.202 Å)
Cite:Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
4WQP
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BU of 4wqp by Molmil
Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist
Descriptor: N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma, SULFATE ION, ...
Authors:Boenig, G, Hymowitz, S.G.
Deposit date:2014-10-22
Release date:2015-01-14
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
4YMQ
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BU of 4ymq by Molmil
X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist
Descriptor: 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide, GLYCEROL, Nuclear receptor ROR-gamma, ...
Authors:li, X.
Deposit date:2015-03-07
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators.
Bioorg.Med.Chem.Lett., 25, 2015
6BN6
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BU of 6bn6 by Molmil
IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6BNS
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BU of 6bns by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Descriptor: 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera
Authors:DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H.
Deposit date:2017-11-17
Release date:2017-12-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
6VSW
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BU of 6vsw by Molmil
Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt
Descriptor: 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C
Authors:Spurlino, J, Milligan, C.
Deposit date:2020-02-12
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.202 Å)
Cite:Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t.
Bioorg.Med.Chem.Lett., 30, 2020
8GXP
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BU of 8gxp by Molmil
Complex structure of RORgama with betulinic acid
Descriptor: Betulinic acid, Nuclear receptor ROR-gamma
Authors:Zhang, X.L, Xu, C, Bai, F.
Deposit date:2022-09-20
Release date:2023-06-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Eur.J.Med.Chem., 257, 2023
7QP4
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BU of 7qp4 by Molmil
Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma
Descriptor: (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol, ACETATE ION, HIS-VAL-GLU-ARG-LEU-GLN-ILE-PHE-GLN-HIS-LEU-HIS-PRO-ILE-VAL, ...
Authors:Rochel, N.
Deposit date:2022-01-02
Release date:2022-12-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Development of novel Gemini-cholesterol analogues for retinoid-related orphan receptors
Org Chem Front, 9, 2022
8XU5
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BU of 8xu5 by Molmil
The Crystal Structure of RORgT from Biortus.
Descriptor: Nuclear receptor ROR-gamma
Authors:Wang, F, Cheng, W, Yuan, Z, Qi, J, Wu, B.
Deposit date:2024-01-12
Release date:2024-01-24
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:The Crystal Structure of RORgT from Biortus.
To Be Published
3B0W
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BU of 3b0w by Molmil
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with digoxin
Descriptor: DIGOXIN, Nuclear receptor ROR-gamma
Authors:Fujita-Sato, S, Ito, S, Isobe, T, Ohyama, T, Wakabayashi, K, Morishita, K, Ando, O, Isono, F.
Deposit date:2011-06-17
Release date:2011-07-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis of Digoxin That Antagonizes ROR{gamma}t Receptor Activity and Suppresses Th17 Cell Differentiation and Interleukin (IL)-17 Production
J.Biol.Chem., 286, 2011
7OFK
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BU of 7ofk by Molmil
Ligand complex of RORg LBD
Descriptor: (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ...
Authors:Xue, Y, Aagaard, A, Narjes, F.
Deposit date:2021-05-05
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
7OFI
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BU of 7ofi by Molmil
Ligand complex of RORg LBD
Descriptor: (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ...
Authors:Xue, Y, Aagaard, A, Narjes, F.
Deposit date:2021-05-05
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.953 Å)
Cite:AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2.
J.Med.Chem., 64, 2021
4S14
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BU of 4s14 by Molmil
Crystal structure of the orphan nuclear receptor RORgamma ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8)
Descriptor: (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
Authors:Huang, P, Santori, F.R, Littman, D.R, Rastinejad, F.
Deposit date:2015-01-07
Release date:2015-02-11
Last modified:2015-02-25
Method:X-RAY DIFFRACTION (3.542 Å)
Cite:Identification of Natural ROR gamma Ligands that Regulate the Development of Lymphoid Cells.
Cell Metab, 21, 2015
4NIE
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BU of 4nie by Molmil
Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand
Descriptor: 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ...
Authors:Ma, Y.L, Yang, L.Q.
Deposit date:2013-11-06
Release date:2013-12-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of Tertiary Amine and Indole Derivatives as Potent ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 5, 2014
8FB1
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BU of 8fb1 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide, Nuclear receptor ROR-gamma
Authors:Vajdos, F.F.
Deposit date:2022-11-29
Release date:2023-03-01
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
8FAV
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BU of 8fav by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid, Nuclear receptor ROR-gamma, ...
Authors:Vajdos, F.F.
Deposit date:2022-11-28
Release date:2023-03-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
8FB2
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BU of 8fb2 by Molmil
HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET
Descriptor: (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione, 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma
Authors:Vajdos, F.F.
Deposit date:2022-11-29
Release date:2023-03-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Acs Med.Chem.Lett., 14, 2023
3KYT
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BU of 3kyt by Molmil
Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand
Descriptor: 20-HYDROXYCHOLESTEROL, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 2
Authors:Martynowski, D, Li, Y.
Deposit date:2009-12-07
Release date:2010-03-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma.
Mol.Endocrinol., 24, 2010
3L0J
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BU of 3l0j by Molmil
Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand
Descriptor: (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 2
Authors:Martynowski, D, Li, Y.
Deposit date:2009-12-10
Release date:2010-03-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma.
Mol.Endocrinol., 24, 2010
3L0L
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BU of 3l0l by Molmil
Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand
Descriptor: 25-HYDROXYCHOLESTEROL, Nuclear receptor ROR-gamma, SCR2-2
Authors:Martynowski, D, Li, Y.
Deposit date:2009-12-10
Release date:2010-03-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma.
Mol.Endocrinol., 24, 2010
6G05
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BU of 6g05 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-2" AND RIP140 PEPTIDE AT 1.90A
Descriptor: 2-(4-ethylsulfonylphenyl)-~{N}-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018
6G07
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BU of 6g07 by Molmil
RORGT (264-518;C455S) IN COMPLEX WITH INVERSE AGONIST "CPD-9" AND RIP140 PEPTIDE AT 1.66A
Descriptor: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[5-chloranyl-6-[(1~{S})-1-phenylethoxy]pyridin-3-yl]-2-(4-ethylsulfonylphenyl)ethanamide
Authors:Kallen, J.
Deposit date:2018-03-16
Release date:2018-07-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Optimizing a Weakly Binding Fragment into a Potent ROR gamma t Inverse Agonist with Efficacy in an in Vivo Inflammation Model.
J. Med. Chem., 61, 2018

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