5HEX
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![BU of 5hex by Molmil](/molmil-images/mine/5hex) | Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine | Descriptor: | 2-[(3-bromobenzene-1-carbonyl)amino]-6-{[(4-carboxy-5-methylfuran-2-yl)sulfonyl]amino}-2,6-dideoxy-alpha-D-glucopyranos e, Hexokinase-2 | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-06 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.734 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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6K7F
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![BU of 6k7f by Molmil](/molmil-images/mine/6k7f) | Crystal structure of MBPholo-Tim21 fusion protein with a 17-residue helical linker | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Mitochondrial import inner membrane translocase subunit TIM21, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Bala, S, Shimada, A, Kohda, D. | Deposit date: | 2019-06-07 | Release date: | 2019-09-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal contact-free conformation of an intrinsically flexible loop in protein crystal: Tim21 as the case study. Biochim Biophys Acta Gen Subj, 1864, 2020
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6KJM
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![BU of 6kjm by Molmil](/molmil-images/mine/6kjm) | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | Deposit date: | 2019-07-22 | Release date: | 2020-07-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A. J.Struct.Biol., 213, 2021
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4YB1
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![BU of 4yb1 by Molmil](/molmil-images/mine/4yb1) | 20A Mutant c-di-GMP Vc2 Riboswitch bound with 3',3'-cGAMP | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, MAGNESIUM ION, RNA (91-MER), ... | Authors: | Ren, A.M, Patel, D.J, Rajashankar, R.K. | Deposit date: | 2015-02-18 | Release date: | 2015-04-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.081 Å) | Cite: | Structural Basis for Molecular Discrimination by a 3',3'-cGAMP Sensing Riboswitch. Cell Rep, 11, 2015
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4YJ5
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![BU of 4yj5 by Molmil](/molmil-images/mine/4yj5) | Crystal structure of PKM2 mutant | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, PYRUVIC ACID, ... | Authors: | Liu, J.-S, Wu, C.-W, Wang, W.-C. | Deposit date: | 2015-03-03 | Release date: | 2016-03-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Mutations in the PKM2 exon-10 region are associated with reduced allostery and increased nuclear translocation Commun Biol, 2, 2019
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5HG1
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![BU of 5hg1 by Molmil](/molmil-images/mine/5hg1) | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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4YL5
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![BU of 4yl5 by Molmil](/molmil-images/mine/4yl5) | |
4YBH
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![BU of 4ybh by Molmil](/molmil-images/mine/4ybh) | |
5HHQ
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![BU of 5hhq by Molmil](/molmil-images/mine/5hhq) | Crystal Structure of HLA-A*0201 in complex with M1-L3W | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A-2 alpha chain, ... | Authors: | Gras, S, Josephs, T.M, Rossjohn, J. | Deposit date: | 2016-01-11 | Release date: | 2016-03-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for universal HLA-A*0201-restricted CD8+ T-cell immunity against influenza viruses. Proc.Natl.Acad.Sci.USA, 113, 2016
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4YMC
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![BU of 4ymc by Molmil](/molmil-images/mine/4ymc) | Lambda-[Ru(TAP)2(dppz)]2+ bound to d(CCGGATCCGG)2 | Descriptor: | BARIUM ION, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*GP*AP*TP*CP*CP*GP*G)-3'), ... | Authors: | Gurung, S.P, Hall, J.P, Cardin, C.J. | Deposit date: | 2015-03-06 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Reversal of a single base pair step controls guanine photo-oxidation by an intercalating Ru(II) dipyridophenazine complex. To Be Published
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6JUH
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![BU of 6juh by Molmil](/molmil-images/mine/6juh) | structure of CavAb in complex with efonidipine | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate, ... | Authors: | Tang, L, Xu, F. | Deposit date: | 2019-04-13 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for efonidipine block of a voltage-gated Ca2+channel. Biochem.Biophys.Res.Commun., 513, 2019
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4YMU
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![BU of 4ymu by Molmil](/molmil-images/mine/4ymu) | Crystal structure of an amino acid ABC transporter complex with arginines and ATPs | Descriptor: | ABC-type amino acid transport system, permease component, ABC-type polar amino acid transport system, ... | Authors: | Ge, J, Yu, J, Yang, M. | Deposit date: | 2015-03-07 | Release date: | 2015-04-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.503 Å) | Cite: | Structural basis for substrate specificity of an amino acid ABC transporter Proc.Natl.Acad.Sci.USA, 112, 2015
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6TUU
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![BU of 6tuu by Molmil](/molmil-images/mine/6tuu) | Leishmania infantum Rad51 surrogate LiRadA10 in complex with 5,6,7,8-tetrahydro-2-naphthoic acid | Descriptor: | 5,6,7,8-tetrahydronaphthalene-2-carboxylic acid, CHLORIDE ION, DNA repair and recombination protein RadA, ... | Authors: | Pantelejevs, T, Hyvonen, M. | Deposit date: | 2020-01-08 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Development of dedicated crystallographic systems for structure-guided drug discovery To Be Published
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7CDV
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![BU of 7cdv by Molmil](/molmil-images/mine/7cdv) | STRUCTURE OF A NOVEL VIRULENCE REGULATION FACTOR SghR | Descriptor: | LacI-type transcription factor | Authors: | Ye, F.Z, Wang, C, Yan, X.F, Zhang, L.H, Gao, Y.G. | Deposit date: | 2020-06-20 | Release date: | 2020-07-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of a novel repressor, SghR, controllingAgrobacteriuminfection by cross-talking to plants. J.Biol.Chem., 295, 2020
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6U0F
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6U1K
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![BU of 6u1k by Molmil](/molmil-images/mine/6u1k) | Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, carbonate, D-alanine-D-alanine, Mg2+ and K+ | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBONATE ION, D-ALANINE, ... | Authors: | Pederick, J.L, Bruning, J.B. | Deposit date: | 2019-08-15 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations. J.Biol.Chem., 295, 2020
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4YP1
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![BU of 4yp1 by Molmil](/molmil-images/mine/4yp1) | Misting with CDA | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of interferon genes protein | Authors: | Chin, K.H, Chen, C.K, Tu, Z.I, Chou, S.H. | Deposit date: | 2015-03-12 | Release date: | 2015-10-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural Insights into the Distinct Binding Mode of Cyclic Di-AMP with SaCpaA_RCK. Biochemistry, 54, 2015
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5O63
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![BU of 5o63 by Molmil](/molmil-images/mine/5o63) | |
6U2W
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![BU of 6u2w by Molmil](/molmil-images/mine/6u2w) | EM structure of MPEG-1(L425K) pre-pore complex bound to liposome | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Macrophage-expressed gene 1 protein | Authors: | Pang, S.S, Bayly-Jones, C. | Deposit date: | 2019-08-20 | Release date: | 2019-09-25 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.63 Å) | Cite: | The cryo-EM structure of the acid activatable pore-forming immune effector Macrophage-expressed gene 1. Nat Commun, 10, 2019
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5HU0
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![BU of 5hu0 by Molmil](/molmil-images/mine/5hu0) | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-{3-[(2E,4R)-2-imino-1-methyl-5-oxo-4-phenylimidazolidin-4-yl]phenyl}furan-2-carboxamide | Authors: | Orth, P. | Deposit date: | 2016-01-27 | Release date: | 2016-11-09 | Last modified: | 2017-01-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
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5HW8
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![BU of 5hw8 by Molmil](/molmil-images/mine/5hw8) | |
6HD3
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![BU of 6hd3 by Molmil](/molmil-images/mine/6hd3) | Common mode of remodeling AAA ATPases p97/CDC48 by their disassembly cofactors ASPL/PUX1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division control protein 48 homolog A, PHOSPHATE ION | Authors: | Heinemann, U, Roske, Y, Banchenko, S, Arumughan, A, Petrovic, S. | Deposit date: | 2018-08-17 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Common Mode of Remodeling AAA ATPases p97/CDC48 by Their Disassembling Cofactors ASPL/PUX1. Structure, 27, 2019
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5NS8
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![BU of 5ns8 by Molmil](/molmil-images/mine/5ns8) | Crystal structure of beta-glucosidase BglM-G1 mutant H75R from marine metagenome in complex with inhibitor 1-Deoxynojirimycin | Descriptor: | 1-DEOXYNOJIRIMYCIN, GLYCEROL, SULFATE ION, ... | Authors: | Mhaindarkar, D.C, Gasper, R, Lupilova, N, Leichert, L.I, Hofmann, E. | Deposit date: | 2017-04-25 | Release date: | 2018-08-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Loss of a conserved salt bridge in bacterial glycosyl hydrolase BgIM-G1 improves substrate binding in temperate environments. Commun Biol, 1, 2018
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6U1C
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![BU of 6u1c by Molmil](/molmil-images/mine/6u1c) | |
7BIR
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![BU of 7bir by Molmil](/molmil-images/mine/7bir) | Inhibitor of MDM2-p53 Interaction | Descriptor: | 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Williams, P.A. | Deposit date: | 2021-01-13 | Release date: | 2021-04-07 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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