5YE9
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![BU of 5ye9 by Molmil](/molmil-images/mine/5ye9) | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.876 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5YE7
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![BU of 5ye7 by Molmil](/molmil-images/mine/5ye7) | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.312 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5YE8
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![BU of 5ye8 by Molmil](/molmil-images/mine/5ye8) | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.851 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5YEA
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![BU of 5yea by Molmil](/molmil-images/mine/5yea) | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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5ZHP
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![BU of 5zhp by Molmil](/molmil-images/mine/5zhp) | M3 muscarinic acetylcholine receptor in complex with a selective antagonist | Descriptor: | (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium, CITRIC ACID, HEXAETHYLENE GLYCOL, ... | Authors: | Liu, H, Hofmann, J, Fish, I, Schaake, B, Eitel, K, Bartuschat, A, Kaindl, J, Rampp, H, Banerjee, A, Hubner, H, Clark, M.J, Vincent, S.G, Fisher, J, Heinrich, M, Hirata, K, Liu, X, Sunahara, R.K, Shoichet, B.K, Kobilka, B.K, Gmeiner, P. | Deposit date: | 2018-03-13 | Release date: | 2018-11-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6B3W
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![BU of 6b3w by Molmil](/molmil-images/mine/6b3w) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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8VXE
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![BU of 8vxe by Molmil](/molmil-images/mine/8vxe) | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8VXD
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8VXF
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![BU of 8vxf by Molmil](/molmil-images/mine/8vxf) | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8WIU
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![BU of 8wiu by Molmil](/molmil-images/mine/8wiu) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-09-25 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis. Eur.J.Med.Chem., 265, 2023
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6AFR
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![BU of 6afr by Molmil](/molmil-images/mine/6afr) | Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol | Descriptor: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4 | Authors: | Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.998 Å) | Cite: | Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors Eur J Med Chem, 163, 2018
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8H97
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![BU of 8h97 by Molmil](/molmil-images/mine/8h97) | GH86 agarase Aga86A_Wa | Descriptor: | Beta-agarase, CALCIUM ION, HEXAETHYLENE GLYCOL | Authors: | Zhang, Y.Y, Dong, S, Feng, Y.G, Chang, Y.G. | Deposit date: | 2022-10-25 | Release date: | 2023-02-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.194 Å) | Cite: | Structural characterization on a beta-agarase Aga86A_Wa from Wenyingzhuangia aestuarii reveals the prevalent methyl-galactose accommodation capacity of GH86 enzymes at subsite -1. Carbohydr Polym, 306, 2023
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8GZJ
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8GZL
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8GZM
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8GZK
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4L8Z
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![BU of 4l8z by Molmil](/molmil-images/mine/4l8z) | Crystal structure of Human Hsp90 with RL1 | Descriptor: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | Deposit date: | 2013-06-18 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.703 Å) | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014
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6ML6
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![BU of 6ml6 by Molmil](/molmil-images/mine/6ml6) | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpA 5mC Modification) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*(5CM)P*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML5
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![BU of 6ml5 by Molmil](/molmil-images/mine/6ml5) | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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6ML4
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![BU of 6ml4 by Molmil](/molmil-images/mine/6ml4) | BTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 3) | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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4L91
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![BU of 4l91 by Molmil](/molmil-images/mine/4l91) | Crystal structure of Human Hsp90 with X29 | Descriptor: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | Deposit date: | 2013-06-18 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization Bioorg.Med.Chem.Lett., 24, 2014
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6ML2
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![BU of 6ml2 by Molmil](/molmil-images/mine/6ml2) | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 1) | Descriptor: | DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*CP*AP*GP*CP*TP*AP*A)-3'), DNA (5'-D(*TP*TP*TP*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ZINC ION, ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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4QR5
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![BU of 4qr5 by Molmil](/molmil-images/mine/4qr5) | Brd4 Bromodomain 1 complex with its novel inhibitors | Descriptor: | Bromodomain-containing protein 4, N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide | Authors: | Xiong, B, Cao, D.Y, Chen, T.T, Xu, Y.C. | Deposit date: | 2014-06-30 | Release date: | 2015-07-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization J.Med.Chem., 58, 2015
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6ML7
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![BU of 6ml7 by Molmil](/molmil-images/mine/6ml7) | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4 with a CpG 5mC Modification) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*(5CM)P*GP*AP*AP*TP*T)-3'), ... | Authors: | Horton, J.R, Cheng, X, Ren, R. | Deposit date: | 2018-09-26 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24. Nucleic Acids Res., 47, 2019
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7XGO
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![BU of 7xgo by Molmil](/molmil-images/mine/7xgo) | Human renin in complex with compound2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, UNKNOWN LIGAND | Authors: | Kashima, A. | Deposit date: | 2022-04-05 | Release date: | 2022-08-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors. Acs Med.Chem.Lett., 13, 2022
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