3RTP
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![BU of 3rtp by Molmil](/molmil-images/mine/3rtp) | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | Deposit date: | 2011-05-03 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
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1SJ0
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![BU of 1sj0 by Molmil](/molmil-images/mine/1sj0) | Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D | Descriptor: | (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL, Estrogen receptor | Authors: | Kim, S, Wu, J.Y, Birzin, E.T, Chan, W, Pai, L.Y, Yang, Y.T, Mosley, R.T, Fitzgerald, P.M, Sharma, N, DiNinno, F, Rohrer, S.P, Schaeffer, J.M, Hammond, M.L. | Deposit date: | 2004-03-02 | Release date: | 2004-04-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators. J.Med.Chem., 47, 2004
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4I5M
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![BU of 4i5m by Molmil](/molmil-images/mine/4i5m) | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | Deposit date: | 2012-11-28 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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4I11
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![BU of 4i11 by Molmil](/molmil-images/mine/4i11) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. | Descriptor: | Beta-secretase 1, N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine, ZINC ION | Authors: | Bowers, B, Xu, Y, Yuan, S, Probst, G.D, Hom, R.K, Chan, W, Konradi, A.W, Sham, H.L, Zhu, Y.L, Beroza, P, Pan, H, Brecht, E, Yao, N, Lougheed, J, Artis, D.R, Tam, D, Bova, M. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4M6A
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![BU of 4m6a by Molmil](/molmil-images/mine/4m6a) | N-Terminal beta-Strand Swapping in a Consensus Derived Alternative Scaffold Driven by Stabilizing Hydrophobic Interactions | Descriptor: | Tencon | Authors: | Luo, J, Teplyakov, A, Obmolova, G, Malia, T.J, Chan, W, Jocobs, S.A, O'neil, K.T, Gilliland, G.L. | Deposit date: | 2013-08-09 | Release date: | 2014-02-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | N-terminal beta-strand swapping in a consensus-derived alternative scaffold driven by stabilizing hydrophobic interactions. Proteins, 82, 2014
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1GFW
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![BU of 1gfw by Molmil](/molmil-images/mine/1gfw) | |
1XP6
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![BU of 1xp6 by Molmil](/molmil-images/mine/1xp6) | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16 | Descriptor: | (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL, Estrogen receptor | Authors: | Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2004-10-08 | Release date: | 2004-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers. Bioorg.Med.Chem.Lett., 15, 2005
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1XP1
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![BU of 1xp1 by Molmil](/molmil-images/mine/1xp1) | HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 15 | Descriptor: | (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6- OL, Estrogen receptor | Authors: | Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2004-10-07 | Release date: | 2004-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers. Bioorg.Med.Chem.Lett., 15, 2005
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1XPC
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![BU of 1xpc by Molmil](/molmil-images/mine/1xpc) | |
1XP9
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![BU of 1xp9 by Molmil](/molmil-images/mine/1xp9) | |
6NX9
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![BU of 6nx9 by Molmil](/molmil-images/mine/6nx9) | |
6NX7
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![BU of 6nx7 by Molmil](/molmil-images/mine/6nx7) | |
6NX6
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![BU of 6nx6 by Molmil](/molmil-images/mine/6nx6) | |
6NXD
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![BU of 6nxd by Molmil](/molmil-images/mine/6nxd) | |
6NXB
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![BU of 6nxb by Molmil](/molmil-images/mine/6nxb) | ECAII IN COMPLEX WITH CITRATE AT PH 7 | Descriptor: | CITRIC ACID, GLYCEROL, L-asparaginase 2 | Authors: | Lubkowski, J, Wlodawer, A. | Deposit date: | 2019-02-08 | Release date: | 2019-08-07 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Opportunistic complexes of E. coli L-asparaginases with citrate anions. Sci Rep, 9, 2019
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6NXA
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![BU of 6nxa by Molmil](/molmil-images/mine/6nxa) | ECAII(D90T,K162T) MUTANT AT PH 7 | Descriptor: | ACETIC ACID, GLYCEROL, L-asparaginase 2 | Authors: | Lubkowski, J, Wlodawer, A. | Deposit date: | 2019-02-08 | Release date: | 2019-08-07 | Last modified: | 2020-08-19 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Opportunistic complexes of E. coli L-asparaginases with citrate anions. Sci Rep, 9, 2019
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6NXC
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![BU of 6nxc by Molmil](/molmil-images/mine/6nxc) | |
6NX8
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![BU of 6nx8 by Molmil](/molmil-images/mine/6nx8) | |
1YIM
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![BU of 1yim by Molmil](/molmil-images/mine/1yim) | |
1YIN
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![BU of 1yin by Molmil](/molmil-images/mine/1yin) | |
2IOG
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![BU of 2iog by Molmil](/molmil-images/mine/2iog) | |
2IOK
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![BU of 2iok by Molmil](/molmil-images/mine/2iok) | |
7JGT
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![BU of 7jgt by Molmil](/molmil-images/mine/7jgt) | Crystal Structure of FN3tt | Descriptor: | Fibronectin type-III domain-containing protein | Authors: | Luo, J, Malia, T.J. | Deposit date: | 2020-07-19 | Release date: | 2021-07-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Surface salt bridges contribute to the extreme thermal stability of an FN3-like domain from a thermophilic bacterium. Proteins, 90, 2022
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7JGU
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![BU of 7jgu by Molmil](/molmil-images/mine/7jgu) | Structure of FN3tt mut | Descriptor: | Fibronectin type-III domain-containing protein, PENTAETHYLENE GLYCOL | Authors: | Luo, J, Boucher, L.E. | Deposit date: | 2020-07-19 | Release date: | 2021-07-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Surface salt bridges contribute to the extreme thermal stability of an FN3-like domain from a thermophilic bacterium. Proteins, 90, 2022
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4I10
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![BU of 4i10 by Molmil](/molmil-images/mine/4i10) | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | Deposit date: | 2012-11-19 | Release date: | 2013-03-06 | Last modified: | 2013-04-24 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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