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6T50
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BU of 6t50 by Molmil
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand Glenmark
Descriptor: 25-HYDROXYCHOLESTEROL, 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4T
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BU of 6t4t by Molmil
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26
Descriptor: (3alpha,8alpha)-cholest-5-ene-3,20-diol, 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4X
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BU of 6t4x by Molmil
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26
Descriptor: 25-HYDROXYCHOLESTEROL, 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4Y
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BU of 6t4y by Molmil
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand MRL871
Descriptor: 25-HYDROXYCHOLESTEROL, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4U
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BU of 6t4u by Molmil
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871
Descriptor: (3alpha,8alpha)-cholest-5-ene-3,20-diol, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-15
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4K
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BU of 6t4k by Molmil
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand MRL871
Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-14
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4J
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BU of 6t4j by Molmil
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26
Descriptor: 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-14
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4G
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BU of 6t4g by Molmil
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26
Descriptor: 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, CHOLESTEROL, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-14
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6T4I
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BU of 6t4i by Molmil
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871
Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, CHOLESTEROL, GLYCEROL, ...
Authors:de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L.
Deposit date:2019-10-14
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
6L37
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BU of 6l37 by Molmil
X-ray structure of human PPARalpha ligand binding domain-GW9662-ciprofibrate co-crystals obtained by delipidation and co-crystallization
Descriptor: 2-chloro-5-nitro-N-phenylbenzamide, 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-10-09
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6L38
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BU of 6l38 by Molmil
X-ray structure of human PPARalpha ligand binding domain-GW9662-gemfibrozil co-crystals obtained by delipidation and co-crystallization
Descriptor: 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-10-09
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.761 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6L36
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BU of 6l36 by Molmil
X-ray structure of human PPARalpha ligand binding domain-GW9662-fenofibric acid co-crystals obtained by delipidation and co-crystallization
Descriptor: 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-10-09
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.301 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6T2M
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BU of 6t2m by Molmil
VDR-ZK168281 complex
Descriptor: Nuclear receptor coactivator 1, Vitamin D3 receptor A, ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate
Authors:Rochel, N, Belorusova, A.Y.
Deposit date:2019-10-09
Release date:2020-08-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural Analysis of VDR Complex with ZK168281 Antagonist.
J.Med.Chem., 63, 2020
6T1V
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BU of 6t1v by Molmil
Structure of PPARg H494Y mutant in complex with GW1929
Descriptor: (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha
Authors:Rochel, N.
Deposit date:2019-10-06
Release date:2021-04-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structure of a PPARg mutant complex
To Be Published
6T1S
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BU of 6t1s by Molmil
PPAR mutant
Descriptor: (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, Peroxisome proliferator-activated receptor gamma, SULFATE ION
Authors:Rochel, N.
Deposit date:2019-10-05
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of PPARg mutant
To Be Published
6KZ5
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BU of 6kz5 by Molmil
Crystal Structure Analysis of the Csn-B-bounded NUR77 Ligand binding Domain
Descriptor: Nuclear receptor subfamily 4 group A member 1, ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate
Authors:Hong, W, Chen, H, Wu, Q, Lin, T.
Deposit date:2019-09-23
Release date:2020-10-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (4.45 Å)
Cite:Blocking PPAR gamma interaction facilitates Nur77 interdiction of fatty acid uptake and suppresses breast cancer progression.
Proc.Natl.Acad.Sci.USA, 117, 2020
6KYP
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BU of 6kyp by Molmil
X-ray structure of human PPARalpha ligand binding domain-GW9662-clofibric acid co-crystals obtained by delipidation and co-crystallization
Descriptor: 2-(4-chloranylphenoxy)-2-methyl-propanoic acid, 2-chloro-5-nitro-N-phenylbenzamide, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Saito, K, Honda, A, Ishikawa, R, Oyama, T, Ishii, I.
Deposit date:2019-09-19
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
6SUO
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BU of 6suo by Molmil
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6)
Descriptor: (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid, Estrogen receptor
Authors:Breed, J.
Deposit date:2019-09-16
Release date:2019-10-30
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
6UCG
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BU of 6ucg by Molmil
Retinoic acid receptor-related orphan receptor (ROR) gamma in complex with allosteric compound 28
Descriptor: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid, Nuclear receptor ROR-gamma
Authors:Palte, R.L, Parthasarathy, G.
Deposit date:2019-09-16
Release date:2020-03-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Discovery ofN-(Indazol-3-yl)piperidine-4-carboxylic Acids as ROR gamma t Allosteric Inhibitors for Autoimmune Diseases.
Acs Med.Chem.Lett., 11, 2020
6KXY
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BU of 6kxy by Molmil
Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound B)
Descriptor: 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha
Authors:Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T.
Deposit date:2019-09-14
Release date:2020-05-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives.
Sci Rep, 10, 2020
6KXX
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BU of 6kxx by Molmil
Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound A)
Descriptor: 1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PGC1alpha, Peroxisome proliferator-activated receptor alpha
Authors:Yoshida, T, Tachibana, K, Oki, H, Doi, M, Fukuda, S, Yuzuriha, T, Tabata, R, Ishimoto, K, Kawahara, K, Ohkubo, T, Miyachi, H, Doi, T.
Deposit date:2019-09-14
Release date:2020-05-20
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Basis for PPAR alpha Activation by 1H-pyrazolo-[3,4-b]pyridine Derivatives.
Sci Rep, 10, 2020
6STI
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BU of 6sti by Molmil
Crystal structure of RXRalpha LBD in complex with LG 100754 and a coactivator peptide
Descriptor: (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid, ACETATE ION, Nuclear receptor coactivator 2, ...
Authors:le Maire, A, Teyssier, C, Germain, P, Bourguet, W.
Deposit date:2019-09-10
Release date:2019-11-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.892 Å)
Cite:Regulation of RXR-RAR Heterodimers by RXR- and RAR-Specific Ligands and Their Combinations.
Cells, 8, 2019
6SSQ
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BU of 6ssq by Molmil
Crystal structure of RARbeta LBD in complex with LG 100754
Descriptor: (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid, CITRATE ANION, GLYCEROL, ...
Authors:le Maire, A, Teyssier, C, Germain, P, Bourguet, W.
Deposit date:2019-09-09
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Regulation of RXR-RAR Heterodimers by RXR- and RAR-Specific Ligands and Their Combinations.
Cells, 8, 2019
6SQ0
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BU of 6sq0 by Molmil
ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8)
Descriptor: Bridged tetracyclic indole, Estrogen receptor
Authors:Breed, J.
Deposit date:2019-09-03
Release date:2019-10-30
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
6KTN
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BU of 6ktn by Molmil
Human PPARgamma ligand-binding domain R288A mutant in complex with imatinib
Descriptor: 16-mer peptide from Nuclear receptor coactivator 1, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Peroxisome proliferator-activated receptor gamma
Authors:Jang, J.Y, Han, B.W.
Deposit date:2019-08-28
Release date:2020-02-05
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.752 Å)
Cite:Structural Basis for the Regulation of PPAR gamma Activity by Imatinib.
Molecules, 24, 2019

221051

数据于2024-06-12公开中

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