3U96
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![BU of 3u96 by Molmil](/molmil-images/mine/3u96) | Crystal Structure of YopHQ357F(Catalytic Domain, Residues 163-468) in complex with pNCS | Descriptor: | N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM, SULFATE ION, Tyrosine-protein phosphatase yopH | Authors: | Ho, M.C, Ke, S. | Deposit date: | 2011-10-17 | Release date: | 2012-08-29 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Investigation of catalytic loop structure, dynamics, and function relationship of Yersinia protein tyrosine phosphatase by temperature-jump relaxation spectroscopy and X-ray structural determination. J.Phys.Chem.B, 116, 2012
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3TNH
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![BU of 3tnh by Molmil](/molmil-images/mine/3tnh) | CDK9/cyclin T in complex with CAN508 | Descriptor: | 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL, Cyclin-T1, Cyclin-dependent kinase 9 | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | Deposit date: | 2011-09-01 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.202 Å) | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508. Acs Chem.Biol., 7, 2012
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3TYV
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![BU of 3tyv by Molmil](/molmil-images/mine/3tyv) | |
7UAH
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![BU of 7uah by Molmil](/molmil-images/mine/7uah) | Macrocyclic plasmin inhibitor | Descriptor: | (2~{R})-butane-1,2-diol, (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide, Plasminogen, ... | Authors: | Guojie, W. | Deposit date: | 2022-03-12 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Synthesis and Structural Characterization of Macrocyclic Plasmin Inhibitors. Chemmedchem, 18, 2023
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7V38
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![BU of 7v38 by Molmil](/molmil-images/mine/7v38) | Crystal structure of NP exonuclease-PCMPS complex | Descriptor: | Nucleoprotein, PARA-MERCURY-BENZENESULFONIC ACID, ZINC ION | Authors: | Hsiao, Y.Y, Huang, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-12-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.403 Å) | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites. Jacs Au, 1, 2021
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5XH3
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![BU of 5xh3 by Molmil](/molmil-images/mine/5xh3) | Crystal structure of a novel PET hydrolase R103G/S131A mutant in complex with HEMT from Ideonella sakaiensis 201-F6 | Descriptor: | GLYCEROL, O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxylate, Poly(ethylene terephthalate) hydrolase, ... | Authors: | Han, X, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2017-04-19 | Release date: | 2017-12-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural insight into catalytic mechanism of PET hydrolase Nat Commun, 8, 2017
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7VRA
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![BU of 7vra by Molmil](/molmil-images/mine/7vra) | The crystal structure of EGFR T790M/C797S with the inhibitor HC5476 | Descriptor: | 25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane, Epidermal growth factor receptor | Authors: | Zhu, S.J. | Deposit date: | 2021-10-22 | Release date: | 2022-06-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Conformational Constrained 4-(1-Sulfonyl-3-indol)yl-2-phenylaminopyrimidine Derivatives as New Fourth-Generation Epidermal Growth Factor Receptor Inhibitors Targeting T790M/C797S Mutations. J.Med.Chem., 65, 2022
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5XW0
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![BU of 5xw0 by Molmil](/molmil-images/mine/5xw0) | Crystal Structure of Aspergillus niger Glutamate Dehydrogenase Complexed With Isophthalate and NADPH | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Glutamate dehydrogenase, ... | Authors: | Prakash, P, Punekar, N.S, Bhaumik, P. | Deposit date: | 2017-06-28 | Release date: | 2018-03-21 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the catalytic mechanism and alpha-ketoglutarate cooperativity of glutamate dehydrogenase. J. Biol. Chem., 293, 2018
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7WIH
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![BU of 7wih by Molmil](/molmil-images/mine/7wih) | Cryo-EM structure of LY2794193-bound mGlu3 | Descriptor: | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 3 | Authors: | Fang, W, Yang, F, Xu, C.J, Ling, S.L, Lin, L, Zhou, Y.X, Sun, W.J, Wang, X.M, Liu, P, Rondard, P, Pan, S, Pin, J.P, Tian, C.L, Liu, J.F. | Deposit date: | 2022-01-03 | Release date: | 2022-03-16 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.68 Å) | Cite: | Structural basis of the activation of metabotropic glutamate receptor 3. Cell Res., 32, 2022
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5Y35
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7WGP
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![BU of 7wgp by Molmil](/molmil-images/mine/7wgp) | X-ray structure of human PPAR gamma ligand binding domain-fenofibric acid co-crystals obtained by co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Isoform 1 of Peroxisome proliferator-activated receptor gamma | Authors: | Kamata, S, Honda, A, Akahane, M, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I. | Deposit date: | 2021-12-28 | Release date: | 2022-05-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate. Int J Mol Sci, 23, 2022
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5Y64
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7DBD
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![BU of 7dbd by Molmil](/molmil-images/mine/7dbd) | 444 in complex with tubulin | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Wu, C.Y, Wang, Y.X. | Deposit date: | 2020-10-19 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.094 Å) | Cite: | 444 in complex with tubulin To Be Published
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7V3B
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![BU of 7v3b by Molmil](/molmil-images/mine/7v3b) | Crystal structure of NP exonuclease C409A-PCMPS complex | Descriptor: | MAGNESIUM ION, Nucleoprotein, PARA-MERCURY-BENZENESULFONIC ACID, ... | Authors: | Hsiao, Y.Y, Huang, K.W. | Deposit date: | 2021-08-10 | Release date: | 2021-12-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeted Covalent Inhibitors Allosterically Deactivate the DEDDh Lassa Fever Virus NP Exonuclease from Alternative Distal Sites. Jacs Au, 1, 2021
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5W5W
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![BU of 5w5w by Molmil](/molmil-images/mine/5w5w) | |
7UOY
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![BU of 7uoy by Molmil](/molmil-images/mine/7uoy) | NDM1-inhibitor co-structure | Descriptor: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | Authors: | Scapin, G, Fischmann, T.O. | Deposit date: | 2022-04-14 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates. J.Med.Chem., 65, 2022
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7DXG
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![BU of 7dxg by Molmil](/molmil-images/mine/7dxg) | Structure of SAR7334-bound TRPC6 at 2.9 angstrom | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile, CALCIUM ION, ... | Authors: | Chen, L, Guo, W. | Deposit date: | 2021-01-18 | Release date: | 2022-02-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural mechanism of human TRPC3 and TRPC6 channel regulation by their intracellular calcium-binding sites. Neuron, 110, 2022
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7E1N
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![BU of 7e1n by Molmil](/molmil-images/mine/7e1n) | Crystal structure of PhlH in complex with 2,4-diacetylphloroglucinol | Descriptor: | 2,4-bis[(1R)-1-oxidanylethyl]benzene-1,3,5-triol, DUF1956 domain-containing protein | Authors: | Zhang, N, Wu, J, He, Y.X, Ge, H. | Deposit date: | 2021-02-02 | Release date: | 2022-02-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for coordinating secondary metabolite production by bacterial and plant signaling molecules. J.Biol.Chem., 298, 2022
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7W1I
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![BU of 7w1i by Molmil](/molmil-images/mine/7w1i) | Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X and C9C | Descriptor: | 4-(2-hydroxyethyloxycarbonyl)benzoic acid, Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | Deposit date: | 2021-11-19 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization Acs Catalysis, 12, 2022
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5Y8Z
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![BU of 5y8z by Molmil](/molmil-images/mine/5y8z) | Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Song, M, Wang, C. | Deposit date: | 2017-08-22 | Release date: | 2018-06-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC) J. Med. Chem., 61, 2018
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7W1L
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![BU of 7w1l by Molmil](/molmil-images/mine/7w1l) | Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X | Descriptor: | Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | Deposit date: | 2021-11-19 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization Acs Catalysis, 12, 2022
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7V1U
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![BU of 7v1u by Molmil](/molmil-images/mine/7v1u) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide | Authors: | Zhang, M, Wang, C, Zhang, C, Zhang, Y, Xu, Y. | Deposit date: | 2021-08-06 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design, synthesis and pharmacological characterization of N-(3-ethylbenzo[d]isoxazol-5-yl) sulfonamide derivatives as BRD4 inhibitors against acute myeloid leukemia. Acta Pharmacol.Sin., 43, 2022
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7V2J
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![BU of 7v2j by Molmil](/molmil-images/mine/7v2j) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 33 | Descriptor: | Bromodomain-containing protein 4, ~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-4-methoxy-benzenesulfonamide | Authors: | Zhang, M, Wang, C, Zhang, C, Zhang, Y, Xu, Y. | Deposit date: | 2021-08-09 | Release date: | 2022-08-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Design, synthesis and pharmacological characterization of N-(3-ethylbenzo[d]isoxazol-5-yl) sulfonamide derivatives as BRD4 inhibitors against acute myeloid leukemia. Acta Pharmacol.Sin., 43, 2022
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5WLR
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![BU of 5wlr by Molmil](/molmil-images/mine/5wlr) | |
7E4C
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![BU of 7e4c by Molmil](/molmil-images/mine/7e4c) | Crystal structure of MIF bound to compound11 | Descriptor: | 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, CHLORIDE ION, Macrophage migration inhibitory factor, ... | Authors: | Fan, C.P, Guo, D.Y, Yang, L. | Deposit date: | 2021-02-11 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors. J.Agric.Food Chem., 69, 2021
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