2BFL
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![BU of 2bfl by Molmil](/molmil-images/mine/2bfl) | Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH5 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent. | Descriptor: | AZIDE ION, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Davies, A.M, Rasia, R.M, Vila, A.J, Sutton, B.J, Fabiane, S.M. | Deposit date: | 2004-12-08 | Release date: | 2005-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Effect of Ph on the Active Site of an Arg121Cys Mutant of the Metallo-Beta-Lactamase from Bacillus Cereus: Implications for the Enzyme Mechanism Biochemistry, 44, 2005
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2BGA
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![BU of 2bga by Molmil](/molmil-images/mine/2bga) | Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. | Descriptor: | AZIDE ION, BETA-LACTAMASE II, GLYCEROL, ... | Authors: | Davies, A.M, Rasia, R.M, Vila, A.J, Sutton, B.J, Fabiane, S.M. | Deposit date: | 2004-12-17 | Release date: | 2005-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Effect of Ph on the Active Site of an Arg121Cys Mutant of the Metallo-Beta-Lactamase from Bacillus Cereus: Implications for the Enzyme Mechanism Biochemistry, 44, 2005
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2BC2
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2Y7Q
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![BU of 2y7q by Molmil](/molmil-images/mine/2y7q) | THE HIGH-AFFINITY COMPLEX BETWEEN IGE AND ITS RECEPTOR FC EPSILON RI | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIGH AFFINITY IMMUNOGLOBULIN EPSILON RECEPTOR SUBUNIT ALPHA, IG EPSILON CHAIN C REGION, ... | Authors: | Davies, A.M, Holdom, M.D, Nettleship, J.E, Beavil, A.J, Owens, R.J, Sutton, B.J. | Deposit date: | 2011-02-01 | Release date: | 2011-04-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Conformational Changes in Ige Contribute to its Uniquely Slow Dissociation Rate from Receptor Fceri Nat.Struct.Mol.Biol., 18, 2011
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4W5S
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![BU of 4w5s by Molmil](/molmil-images/mine/4w5s) | Tankyrase in complex with compound | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-18 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
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4O3F
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![BU of 4o3f by Molmil](/molmil-images/mine/4o3f) | Crystal Structure of mouse PGK1 3PG and terazosin(TZN) ternary complex | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | Authors: | Li, X.L, Finci, I.L, Wang, J.H. | Deposit date: | 2013-12-18 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance. Nat.Chem.Biol., 11, 2015
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7MFH
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![BU of 7mfh by Molmil](/molmil-images/mine/7mfh) | Crystal structure of BIO-32546 bound mouse Autotaxin | Descriptor: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-04-09 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. Acs Med.Chem.Lett., 12, 2021
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5KNJ
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![BU of 5knj by Molmil](/molmil-images/mine/5knj) | Pseudokinase Domain of MLKL bound to Compound 1. | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | Authors: | Marcotte, D.J. | Deposit date: | 2016-06-28 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis. Plos One, 11, 2016
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3KMC
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![BU of 3kmc by Molmil](/molmil-images/mine/3kmc) | Crystal structure of catalytic domain of TACE with tartrate-based inhibitor | Descriptor: | (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, TNF-alpha-converting enzyme, ... | Authors: | Orth, P. | Deposit date: | 2009-11-10 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors. Bioorg.Med.Chem.Lett., 20, 2009
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4YTF
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![BU of 4ytf by Molmil](/molmil-images/mine/4ytf) | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2 | Authors: | Farmer, L, Ledeboer, M.W, Zuccola, H.J. | Deposit date: | 2015-03-17 | Release date: | 2015-08-12 | Last modified: | 2015-10-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases. J.Med.Chem., 58, 2015
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4YTI
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4YTC
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4YTH
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![BU of 4yth by Molmil](/molmil-images/mine/4yth) | |
5DO4
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![BU of 5do4 by Molmil](/molmil-images/mine/5do4) | Thrombin-RNA aptamer complex | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Pallan, P.S, Egli, M. | Deposit date: | 2015-09-10 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Evoking picomolar binding in RNA by a single phosphorodithioate linkage. Nucleic Acids Res., 44, 2016
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6PEB
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![BU of 6peb by Molmil](/molmil-images/mine/6peb) | Crystal Structure of human NAMPT in complex with NVP-LTM976 | Descriptor: | N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Weihofen, W.A. | Deposit date: | 2019-06-20 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Scaffold Morphing Identifies 3-Pyridyl Azetidine Ureas as Inhibitors of Nicotinamide Phosphoribosyltransferase (NAMPT). Acs Med.Chem.Lett., 10, 2019
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8Z99
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3KRD
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8YHD
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8Z9C
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8Z4L
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8YHE
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![BU of 8yhe by Molmil](/molmil-images/mine/8yhe) | |
8Z4J
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8Z9E
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![BU of 8z9e by Molmil](/molmil-images/mine/8z9e) | |
5KZF
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3L2A
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![BU of 3l2a by Molmil](/molmil-images/mine/3l2a) | Crystal structure of Reston Ebola VP35 interferon inhibitory domain | Descriptor: | ACETIC ACID, GLYCEROL, Polymerase cofactor VP35 | Authors: | Leung, D.W, Farahbakhsh, M, Borek, D.M, Prins, K.C, Basler, C.F, Amarasinghe, G.K. | Deposit date: | 2009-12-14 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structural and Functional Characterization of Reston Ebola Virus VP35 Interferon Inhibitory Domain. J.Mol.Biol., 399, 2010
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