1XWV
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![BU of 1xwv by Molmil](/molmil-images/mine/1xwv) | Structure of the house dust mite allergen Der f 2: Implications for function and molecular basis of IgE cross-reactivity | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Der f II | Authors: | Johannessen, B.R, Skov, L.K, Kastrup, J.S, Kristensen, O, Bolwig, C, Larsen, J.N, Spangfort, M, Lund, K, Gajhede, M. | Deposit date: | 2004-11-02 | Release date: | 2004-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure of the house dust mite allergen Der f 2: implications for function and molecular basis of IgE cross-reactivity. Febs Lett., 579, 2005
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3R22
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![BU of 3r22 by Molmil](/molmil-images/mine/3r22) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | Descriptor: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | Authors: | Zhang, L, Fan, J, Chong, J.-H, Cesana, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | Deposit date: | 2011-03-11 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
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3R21
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![BU of 3r21 by Molmil](/molmil-images/mine/3r21) | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | Descriptor: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | Authors: | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | Deposit date: | 2011-03-11 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I). Bioorg.Med.Chem.Lett., 21, 2011
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1IA8
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![BU of 1ia8 by Molmil](/molmil-images/mine/1ia8) | THE 1.7 A CRYSTAL STRUCTURE OF HUMAN CELL CYCLE CHECKPOINT KINASE CHK1 | Descriptor: | CHK1 CHECKPOINT KINASE, SULFATE ION | Authors: | Chen, P, Luo, C, Deng, Y, Ryan, K, Register, J, Margosiak, S, Tempczyk-Russell, A, Nguyen, B, Myers, P, Lundgren, K, Chen Kan, C.-C, O'Connor, P.M. | Deposit date: | 2001-03-22 | Release date: | 2001-04-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The 1.7 A crystal structure of human cell cycle checkpoint kinase Chk1: implications for Chk1 regulation. Cell(Cambridge,Mass.), 100, 2000
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1XKG
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![BU of 1xkg by Molmil](/molmil-images/mine/1xkg) | Crystal structure of the major house dust mite allergen Der p 1 in its pro form at 1.61 A resolution | Descriptor: | GLYCEROL, Major mite fecal allergen Der p 1, SULFATE ION, ... | Authors: | Meno, K, Thorsted, P.B, Gajhede, M. | Deposit date: | 2004-09-29 | Release date: | 2005-06-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | The crystal structure of recombinant proDer p 1, a major house dust mite proteolytic allergen. J.Immunol., 175, 2005
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4UY1
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![BU of 4uy1 by Molmil](/molmil-images/mine/4uy1) | Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors | Descriptor: | 5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sandmark, J, Oster, L, Hallberg, K, Bodin, C, Chen, H. | Deposit date: | 2014-08-28 | Release date: | 2014-10-15 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (Spla2X) Via Fragment Based Virtual Screening Bioorg.Med.Chem.Lett., 24, 2014
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5IV8
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![BU of 5iv8 by Molmil](/molmil-images/mine/5iv8) | The LPS Transporter LptDE from Klebsiella pneumoniae, core complex | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LPS biosynthesis protein, LPS-assembly lipoprotein LptE | Authors: | Botos, I, McCarthy, J.G, Buchanan, S.K. | Deposit date: | 2016-03-20 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.938 Å) | Cite: | Structural and Functional Characterization of the LPS Transporter LptDE from Gram-Negative Pathogens. Structure, 24, 2016
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6EN0
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![BU of 6en0 by Molmil](/molmil-images/mine/6en0) | |
6EMY
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![BU of 6emy by Molmil](/molmil-images/mine/6emy) | Structure of the Tn1549 transposon Integrase (aa 82-397, Y379F) in complex with transposon right end DNA | Descriptor: | DNA (20-MER), DNA (26-MER), Int protein | Authors: | Schulz, E.C, Rubio-Cosials, A, Barabas, O. | Deposit date: | 2017-10-04 | Release date: | 2018-04-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Transposase-DNA Complex Structures Reveal Mechanisms for Conjugative Transposition of Antibiotic Resistance. Cell, 173, 2018
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6EN2
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![BU of 6en2 by Molmil](/molmil-images/mine/6en2) | |
6EN1
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![BU of 6en1 by Molmil](/molmil-images/mine/6en1) | |
1AJV
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![BU of 1ajv by Molmil](/molmil-images/mine/1ajv) | HIV-1 PROTEASE IN COMPLEX WITH THE CYCLIC SULFAMIDE INHIBITOR AHA006 | Descriptor: | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE | Authors: | Backbro, K, Unge, T. | Deposit date: | 1997-05-11 | Release date: | 1997-08-20 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitor. J.Med.Chem., 40, 1997
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1AJX
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![BU of 1ajx by Molmil](/molmil-images/mine/1ajx) | |
3NMQ
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![BU of 3nmq by Molmil](/molmil-images/mine/3nmq) | Hsp90b N-terminal domain in complex with EC44, a pyrrolo-pyrimidine methoxypyridine inhibitor | Descriptor: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-beta | Authors: | Arndt, J.W, Yun, T.J, Harning, E.K, Giza, K, Rabah, D, Li, P, Luchetti, D, Shi, J, Manning, A, Kehry, M.R. | Deposit date: | 2010-06-22 | Release date: | 2010-12-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | EC144, a Synthetic Inhibitor of Heat Shock Protein 90, Blocks Innate and Adaptive Immune Responses in Models of Inflammation and Autoimmunity. J.Immunol., 186, 2011
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3QDD
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![BU of 3qdd by Molmil](/molmil-images/mine/3qdd) | HSP90A N-terminal domain in complex with BIIB021 | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Arndt, J.W, Biamonte, M.A. | Deposit date: | 2011-01-18 | Release date: | 2012-07-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | EC144 Is a Potent Inhibitor of the Heat Shock Protein 90. J.Med.Chem., 55, 2012
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7NI3
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![BU of 7ni3 by Molmil](/molmil-images/mine/7ni3) | CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one, CALCIUM ION, ... | Authors: | Sjogren, T, Inghardt, T. | Deposit date: | 2021-02-11 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction. J.Med.Chem., 65, 2022
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7NI1
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![BU of 7ni1 by Molmil](/molmil-images/mine/7ni1) | CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9 | Descriptor: | (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Sjogren, T, Inghardt, T. | Deposit date: | 2021-02-11 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction. J.Med.Chem., 65, 2022
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6WIM
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![BU of 6wim by Molmil](/molmil-images/mine/6wim) | CdiB from Escherichia coli | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Outer membrane transporter CdiB | Authors: | Guerin, J, Botos, I, Buchanan, S.K. | Deposit date: | 2020-04-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural insight into toxin secretion by contact dependent growth inhibition transporters. Elife, 9, 2020
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5IXM
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![BU of 5ixm by Molmil](/molmil-images/mine/5ixm) | The LPS Transporter LptDE from Yersinia pestis, core complex | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LPS-assembly lipoprotein LptE, LPS-assembly protein LptD | Authors: | Botos, I, Mayclin, S.J, McCarthy, J.G, Buchanan, S.K. | Deposit date: | 2016-03-23 | Release date: | 2016-05-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.746 Å) | Cite: | Structural and Functional Characterization of the LPS Transporter LptDE from Gram-Negative Pathogens. Structure, 24, 2016
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5IVA
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5IV9
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![BU of 5iv9 by Molmil](/molmil-images/mine/5iv9) | The LPS Transporter LptDE from Klebsiella pneumoniae, full-length | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, LPS-assembly lipoprotein LptE, LPS-assembly protein LptD | Authors: | Botos, I, McCarthy, J.G, Buchanan, S.K. | Deposit date: | 2016-03-20 | Release date: | 2016-05-18 | Last modified: | 2016-06-15 | Method: | X-RAY DIFFRACTION (4.369 Å) | Cite: | Structural and Functional Characterization of the LPS Transporter LptDE from Gram-Negative Pathogens. Structure, 24, 2016
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6WIL
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![BU of 6wil by Molmil](/molmil-images/mine/6wil) | CdiB from Acinetobacter baumannii | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, DI(HYDROXYETHYL)ETHER, Hemolysin activator protein CdiB, ... | Authors: | Guerin, J, Botos, I, Buchanan, S.K. | Deposit date: | 2020-04-10 | Release date: | 2020-11-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insight into toxin secretion by contact dependent growth inhibition transporters. Elife, 9, 2020
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8QHE
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![BU of 8qhe by Molmil](/molmil-images/mine/8qhe) | Crystal structure IR-09 | Descriptor: | 6-phosphogluconate dehydrogenase NADP-binding domain-containing protein, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Levy, C.W. | Deposit date: | 2023-09-07 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Biocatalysis in Drug Design: Engineered Reductive Aminases (RedAms) Are Used to Access Chiral Building Blocks with Multiple Stereocenters. J.Am.Chem.Soc., 145, 2023
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6EMZ
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![BU of 6emz by Molmil](/molmil-images/mine/6emz) | |
7RI5
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![BU of 7ri5 by Molmil](/molmil-images/mine/7ri5) | Structure of a BAM in MSP1E3D1 nanodiscs at 4 Angstrom resolution | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | Authors: | Wu, R.R, Noinaj, N. | Deposit date: | 2021-07-19 | Release date: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM. Nat Commun, 12, 2021
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