4RMG
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![BU of 4rmg by Molmil](/molmil-images/mine/4rmg) | Human Sirt2 in complex with SirReal2 and NAD+ | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide, NAD-dependent protein deacetylase sirtuin-2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Rumpf, T, Schiedel, M, Karaman, B, Roessler, C, North, B.J, Lehotzky, A, Olah, J, Ladwein, K.I, Schmidtkunz, K, Gajer, M, Pannek, M, Steegborn, C, Sinclair, D.A, Gerhardt, S, Ovadi, J, Schutkowski, M, Sippl, W, Einsle, O, Jung, M. | Deposit date: | 2014-10-21 | Release date: | 2015-02-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Selective Sirt2 inhibition by ligand-induced rearrangement of the active site. Nat Commun, 6, 2015
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4RV2
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![BU of 4rv2 by Molmil](/molmil-images/mine/4rv2) | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium smegmatis | Descriptor: | MaoC family protein, SULFATE ION, UPF0336 protein MSMEG_1340/MSMEI_1302 | Authors: | Biswas, R, Hazra, D, Dutta, D, Das, A.K. | Deposit date: | 2014-11-24 | Release date: | 2015-02-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of dehydratase component HadAB complex of mycobacterial FAS-II pathway. Biochem.Biophys.Res.Commun., 458, 2015
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4RVK
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![BU of 4rvk by Molmil](/molmil-images/mine/4rvk) | CHK1 kinase domain with diazacarbazole compound 8: N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide | Descriptor: | N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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4PTK
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![BU of 4ptk by Molmil](/molmil-images/mine/4ptk) | Crystal structure of Staphylococcal IMPase-I complex with 3Mg2+ and Phosphate | Descriptor: | GLYCEROL, Inositol monophosphatase family protein, MAGNESIUM ION, ... | Authors: | Dutta, A, Bhattacharyya, S, Dutta, D, Das, A.K. | Deposit date: | 2014-03-11 | Release date: | 2014-10-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.503 Å) | Cite: | Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase. Febs J., 281, 2014
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4DG5
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![BU of 4dg5 by Molmil](/molmil-images/mine/4dg5) | |
4ESI
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![BU of 4esi by Molmil](/molmil-images/mine/4esi) | Structure of ricin A chain bound with N-((1H-1,2,3-triazol-4-yl)methyl-2-amino-4-oxo-3,4-dihydropteridine-7-carboxamide | Descriptor: | 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide, Ricin | Authors: | Jasheway, K.R, Pruet, J.M, Ryoto, S, Manzano, L.A, Wiget, P.A, Kamat, I, Anslyn, E.V, Monzingo, A.F, Robertus, J.D. | Deposit date: | 2012-04-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Optimized 5-membered heterocycle-linked pterins for the inhibition of Ricin Toxin A. ACS Med Chem Lett, 3, 2012
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4RVM
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![BU of 4rvm by Molmil](/molmil-images/mine/4rvm) | CHK1 kinase domain with diazacarbazole compound 19 | Descriptor: | 3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Gazzard, L, Blackwood, E, Burton, B, Chapman, K, Chen, H, Crackett, P, Drobnick, J, Ellwood, C, Epler, J, Flagella, M, Goodacre, S, Halladay, J, Hunt, H, Kintz, S, Lyssikatos, J, MacLeod, C, Ramiscal, S, Schmidt, S, Seward, E, Wiesmann, C, Williams, K, Wu, P, Yee, S, Yen, I, Malek, S. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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4QYE
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![BU of 4qye by Molmil](/molmil-images/mine/4qye) | CHK1 kinase domain in complex with diarylpyrazine compound 1 | Descriptor: | 4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid, Serine/threonine-protein kinase Chk1 | Authors: | Appleton, B, Wu, P. | Deposit date: | 2014-07-24 | Release date: | 2014-12-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1. Bioorg.Med.Chem.Lett., 24, 2014
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4RG4
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![BU of 4rg4 by Molmil](/molmil-images/mine/4rg4) | |
4RUV
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![BU of 4ruv by Molmil](/molmil-images/mine/4ruv) | Crystal structure of thioredoxin 2 from Staphylococcus aureus NCTC8325 | Descriptor: | Thioredoxin | Authors: | Bose, M, Biswas, R, Roychowdhury, A, Bhattacharyya, S, Ghosh, A.K, Das, A.K. | Deposit date: | 2014-11-22 | Release date: | 2015-12-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Elucidation of the mechanism of disulfide exchange between staphylococcal thioredoxin2 and thioredoxin reductase2: A structural insight. Biochimie, 160, 2019
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4RL4
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![BU of 4rl4 by Molmil](/molmil-images/mine/4rl4) | |
4RVL
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![BU of 4rvl by Molmil](/molmil-images/mine/4rvl) | CHK1 kinase domain with diazacarbazole compound 7: 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile | Descriptor: | 3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Wiesmann, C, Wu, P. | Deposit date: | 2014-11-26 | Release date: | 2015-06-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mitigation of Acetylcholine Esterase Activity in the 1,7-Diazacarbazole Series of Inhibitors of Checkpoint Kinase 1. J.Med.Chem., 58, 2015
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1EER
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![BU of 1eer by Molmil](/molmil-images/mine/1eer) | |
6TYR
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![BU of 6tyr by Molmil](/molmil-images/mine/6tyr) | |
3MEN
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![BU of 3men by Molmil](/molmil-images/mine/3men) | |
5DVF
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![BU of 5dvf by Molmil](/molmil-images/mine/5dvf) | Crystal structure of unliganded periplasmic glucose binding protein (ppGBP) from P. putida CSV86 | Descriptor: | Binding protein component of ABC sugar transporter, SULFATE ION | Authors: | Pandey, S, Modak, A, Phale, P.S, Bhaumik, P. | Deposit date: | 2015-09-21 | Release date: | 2016-02-17 | Last modified: | 2016-04-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | High Resolution Structures of Periplasmic Glucose-binding Protein of Pseudomonas putida CSV86 Reveal Structural Basis of Its Substrate Specificity J.Biol.Chem., 291, 2016
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4KSK
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![BU of 4ksk by Molmil](/molmil-images/mine/4ksk) | |
5E67
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![BU of 5e67 by Molmil](/molmil-images/mine/5e67) | K103A/K262A double mutant of I-SmaMI | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-METHOXYETHANOL, DNA bottom strand, ... | Authors: | Shen, B.W, Stoddard, B. | Deposit date: | 2015-10-09 | Release date: | 2016-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Structural Basis of Asymmetry in DNA Binding and Cleavage as Exhibited by the I-SmaMI LAGLIDADG Meganuclease. J.Mol.Biol., 428, 2016
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5EDK
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![BU of 5edk by Molmil](/molmil-images/mine/5edk) | Crystal structure of prothrombin deletion mutant residues 146-167 ( Form II ). | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | Authors: | Pozzi, N, Chen, Z, Di Cera, E. | Deposit date: | 2015-10-21 | Release date: | 2016-01-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.214 Å) | Cite: | How the Linker Connecting the Two Kringles Influences Activation and Conformational Plasticity of Prothrombin. J.Biol.Chem., 291, 2016
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5E9R
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![BU of 5e9r by Molmil](/molmil-images/mine/5e9r) | |
6O6O
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![BU of 6o6o by Molmil](/molmil-images/mine/6o6o) | Structure of the regulator FasR from Mycobacterium tuberculosis | Descriptor: | MYRISTIC ACID, TetR family transcriptional regulator | Authors: | Larrieux, N, Trajtenberg, F, Lara, J, Gramajo, H, Buschiazzo, A. | Deposit date: | 2019-03-07 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Mycobacterium tuberculosis FasR senses long fatty acyl-CoA through a tunnel and a hydrophobic transmission spine. Nat Commun, 11, 2020
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3M1L
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![BU of 3m1l by Molmil](/molmil-images/mine/3m1l) | Crystal structure of a C-terminal trunacted mutant of a putative ketoacyl reductase (FabG4) from Mycobacterium tuberculosis H37Rv at 2.5 Angstrom resolution | Descriptor: | 3-oxoacyl-(Acyl-carrier-protein) reductase, ACETATE ION | Authors: | Dutta, D, Bhattacharyya, S, Saha, B, Das, A.K. | Deposit date: | 2010-03-05 | Release date: | 2010-12-22 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Crystal structure of FabG4 from Mycobacterium tuberculosis reveals the importance of C-terminal residues in ketoreductase activity J.Struct.Biol., 174, 2011
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6OGH
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![BU of 6ogh by Molmil](/molmil-images/mine/6ogh) | Structure of Aedes aegypti OBP22 in the complex with linoleic acid | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AAEL005772-PA, CADMIUM ION, ... | Authors: | Jones, D.N, Wang, J. | Deposit date: | 2019-04-02 | Release date: | 2019-04-24 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Aedes aegypti Odorant Binding Protein 22 selectively binds fatty acids through a conformational change in its C-terminal tail. Sci Rep, 10, 2020
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5DW8
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![BU of 5dw8 by Molmil](/molmil-images/mine/5dw8) | |
6U18
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![BU of 6u18 by Molmil](/molmil-images/mine/6u18) | Directed evolution of a biosensor selective for the macrolide antibiotic clarithromycin | Descriptor: | CITRATE ANION, CLARITHROMYCIN, Erythromycin resistance repressor protein | Authors: | Li, Y, Reed, M, Wright, H.T, Cropp, T.A, Williams, G. | Deposit date: | 2019-08-15 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of Genetically Encoded Biosensors for Reporting the Methyltransferase-Dependent Biosynthesis of Semisynthetic Macrolide Antibiotics. Acs Synth Biol, 2021
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