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1OYI
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BU of 1oyi by Molmil
Solution structure of the Z-DNA binding domain of the vaccinia virus gene E3L
Descriptor: double-stranded RNA-binding protein
Authors:Kahmann, J.D, Wecking, D.A, Putter, V, Lowenhaupt, K, Kim, Y.-G, Schmieder, P, Oschkinat, H, Rich, A, Schade, M.
Deposit date:2003-04-04
Release date:2004-03-09
Last modified:2022-02-23
Method:SOLUTION NMR
Cite:The solution structure of the N-terminal domain of E3L shows a tyrosine conformation that may explain its reduced affinity to Z-DNA in vitro.
Proc.Natl.Acad.Sci.USA, 101, 2004
6F7B
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BU of 6f7b by Molmil
Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032
Descriptor: 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1
Authors:Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K.
Deposit date:2017-12-08
Release date:2018-12-19
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Clin.Cancer Res., 25, 2019
2V5Q
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BU of 2v5q by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE PLK-1 KINASE DOMAIN IN COMPLEX WITH A SELECTIVE DARPIN
Descriptor: DESIGN ANKYRIN REPEAT PROTEIN, SERINE/THREONINE-PROTEIN KINASE PLK1
Authors:Bandeiras, T.M, Hillig, R.C, Matias, P.M, Eberspaecher, U, Fanghaenel, J, Thomaz, M, Miranda, S, Crusius, K, Puetter, V, Amstutz, P, Gulotti-Georgieva, M, Binz, H.K, Holz, C, Schmitz, A.A.P, Lang, C, Donner, P, Egner, U, Carrondo, M.A, Mueller-Tiemann, B.
Deposit date:2007-07-08
Release date:2008-04-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of wild-type Plk-1 kinase domain in complex with a selective DARPin.
Acta Crystallogr. D Biol. Crystallogr., 64, 2008
6SBU
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BU of 6sbu by Molmil
X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3)
Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid, L-lactate dehydrogenase A chain
Authors:Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H.
Deposit date:2019-07-22
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Acs Omega, 5, 2020
6SBV
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BU of 6sbv by Molmil
X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7)
Descriptor: L-lactate dehydrogenase A chain, ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide
Authors:Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H.
Deposit date:2019-07-22
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Acs Omega, 5, 2020
6YM5
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BU of 6ym5 by Molmil
Crystal structure of BAY-091 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM3
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BU of 6ym3 by Molmil
Crystal structure of Compound 1 with PIP4K2A
Descriptor: (2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
6YM4
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BU of 6ym4 by Molmil
Crystal structure of BAY-297 with PIP4K2A
Descriptor: (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
Authors:Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C.
Deposit date:2020-04-07
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
5MG2
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BU of 5mg2 by Molmil
Crystal structure of the second bromodomain of human TAF1 in complex with BAY-299 chemical probe
Descriptor: 1,2-ETHANEDIOL, 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Transcription initiation factor TFIID subunit 1
Authors:Tallant, C, Bouche, L, Holton, S.J, Fedorov, O, Siejka, P, Picaud, S, Krojer, T, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hartung, I.V, Haendler, B, Muller, S, Huber, K.V.M, Structural Genomics Consortium (SGC)
Deposit date:2016-11-20
Release date:2017-05-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
5N49
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BU of 5n49 by Molmil
BRPF2 in complex with Compound 7
Descriptor: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione, Bromodomain-containing protein 1
Authors:Bouche, L, Christ, C.D, Siegel, S, Fernandez-Montalvan, A.E, Holton, S.J, Fedorov, O, ter Laak, A, Sugawara, T, Stoeckigt, D, Tallant, C, Bennett, J, Monteiro, O, Saez, L.D, Siejka, P, Meier, J, Puetter, V, Weiske, J, Mueller, S, Huber, K.V.M, Hartung, I.V, Haendler, B.
Deposit date:2017-02-10
Release date:2017-05-03
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
J. Med. Chem., 60, 2017
8AQM
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BU of 8aqm by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a)
Descriptor: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8AQN
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BU of 8aqn by Molmil
Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c)
Descriptor: 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-08-12
Release date:2022-11-09
Last modified:2022-12-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
8B8X
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BU of 8b8x by Molmil
Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist
Descriptor: (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B90
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BU of 8b90 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d)
Descriptor: 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B91
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BU of 8b91 by Molmil
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1)
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B93
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BU of 8b93 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b)
Descriptor: 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B94
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BU of 8b94 by Molmil
Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B95
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BU of 8b95 by Molmil
Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist
Descriptor: Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8W
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BU of 8b8w by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a)
Descriptor: 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8Y
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BU of 8b8y by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e)
Descriptor: 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Holton, S.J, Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B8Z
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BU of 8b8z by Molmil
Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e)
Descriptor: 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
8B92
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BU of 8b92 by Molmil
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2)
Descriptor: 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ...
Authors:Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J.
Deposit date:2022-10-05
Release date:2022-12-28
Last modified:2023-01-04
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022

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