7Z8K
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![BU of 7z8k by Molmil](/molmil-images/mine/7z8k) | Cytoplasmic dynein (A1) bound to BICDR1 | Descriptor: | ARP1 actin related protein 1 homolog A, BICD family-like cargo adapter 1, Cytoplasmic dynein 1 heavy chain 1, ... | Authors: | Chaaban, S, Carter, A.P. | Deposit date: | 2022-03-17 | Release date: | 2022-07-27 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (4.37 Å) | Cite: | Structure of dynein-dynactin on microtubules shows tandem adaptor binding. Nature, 610, 2022
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7Z8H
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![BU of 7z8h by Molmil](/molmil-images/mine/7z8h) | Cytoplasmic dynein-1 motor domain AAA1, AAA2, and AAA3 subunits | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 1 heavy chain 1, ... | Authors: | Chaaban, S, Carter, A.P. | Deposit date: | 2022-03-17 | Release date: | 2022-07-27 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.41 Å) | Cite: | Structure of dynein-dynactin on microtubules shows tandem adaptor binding. Nature, 610, 2022
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2P5J
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![BU of 2p5j by Molmil](/molmil-images/mine/2p5j) | sPLA2 inhibitor pip 17 | Descriptor: | pip17 | Authors: | Thwin, M.M, Satyanarayanajois, D.S, Nagarajarao, L.M, Sato, K, Gopalakrishnakone, P.P, Arjunan, P. | Deposit date: | 2007-03-15 | Release date: | 2007-11-13 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Novel Peptide Inhibitors of Human Secretory Phospholipase A2 with Antiinflammatory Activity: Solution Structure and Molecular Modeling. J.Med.Chem., 50, 2007
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8G69
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![BU of 8g69 by Molmil](/molmil-images/mine/8g69) | Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G67
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![BU of 8g67 by Molmil](/molmil-images/mine/8g67) | Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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7Z8J
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![BU of 7z8j by Molmil](/molmil-images/mine/7z8j) | Cytoplasmic dynein (A2) bound to BICDR1 | Descriptor: | BICD family-like cargo adapter 1, Cytoplasmic dynein 1 heavy chain 1, Cytoplasmic dynein 1 intermediate chain 2, ... | Authors: | Chaaban, S, Carter, A.P. | Deposit date: | 2022-03-17 | Release date: | 2022-07-27 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.93 Å) | Cite: | Structure of dynein-dynactin on microtubules shows tandem adaptor binding. Nature, 610, 2022
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3KBA
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![BU of 3kba by Molmil](/molmil-images/mine/3kba) | Progesterone receptor bound to sulfonamide pyrrolidine partial agonist | Descriptor: | 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile, Progesterone receptor, SULFATE ION | Authors: | Kallander, L.S, Washburn, D.G, Williams, S.P, Madauss, K.P. | Deposit date: | 2009-10-20 | Release date: | 2009-12-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improving the developability profile of pyrrolidine progesterone receptor partial agonists. Bioorg.Med.Chem.Lett., 20, 2010
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7Z8G
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![BU of 7z8g by Molmil](/molmil-images/mine/7z8g) | Cytoplasmic dynein-1 motor domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 1 heavy chain 1, ... | Authors: | Chaaban, S, Carter, A.P. | Deposit date: | 2022-03-17 | Release date: | 2022-07-27 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.52 Å) | Cite: | Structure of dynein-dynactin on microtubules shows tandem adaptor binding. Nature, 610, 2022
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8G6A
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![BU of 8g6a by Molmil](/molmil-images/mine/8g6a) | Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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2V9J
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![BU of 2v9j by Molmil](/molmil-images/mine/2v9j) | Crystal structure of the regulatory fragment of mammalian AMPK in complexes with Mg.ATP-AMP | Descriptor: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | Authors: | Xiao, B, Heath, R, Saiu, P, Leiper, F.C, Leone, P, Jing, C, Walker, P.A, Haire, L, Eccleston, J.F, Davis, C.T, Martin, S.R, Carling, D, Gamblin, S.J. | Deposit date: | 2007-08-23 | Release date: | 2007-09-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Structural Basis for AMP Binding to Mammalian AMP-Activated Protein Kinase Nature, 449, 2007
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2UUL
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![BU of 2uul by Molmil](/molmil-images/mine/2uul) | Crystal structure of C-phycocyanin from Phormidium, Lyngbya spp. (Marine) and Spirulina sp. (Fresh water) shows two different ways of energy transfer between two hexamers. | Descriptor: | BILIVERDINE IX ALPHA, C-PHYCOCYANIN ALPHA CHAIN, C-PHYCOCYANIN BETA CHAIN, ... | Authors: | Satyanarayana, L, Patel, A, Mishra, S, K Ghosh, P, Suresh, C.G. | Deposit date: | 2007-03-04 | Release date: | 2008-05-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal Structure of C-Phycocyanin from Phormidium, Lyngbya Spp. (Marine) and Spirulina Sp. (Fresh Water) Shows Two Different Ways of Energy Transfer between Twohexamers. To be Published
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6JHS
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![BU of 6jhs by Molmil](/molmil-images/mine/6jhs) | The cryo-EM structure of HAV bound to a neutralizing antibody-F7 | Descriptor: | FAB Heavy Chain, FAB Light Chain, VP1, ... | Authors: | Cao, L, Liu, P, Yang, P, Gao, Q, Li, H, Sun, Y, Zhu, L, Lin, J, Su, D, Rao, Z, Wang, X. | Deposit date: | 2019-02-19 | Release date: | 2020-03-18 | Method: | ELECTRON MICROSCOPY (3.05 Å) | Cite: | Structural basis for neutralization of hepatitis A virus informs a rational design of highly potent inhibitors. Plos Biol., 17, 2019
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1Y0A
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![BU of 1y0a by Molmil](/molmil-images/mine/1y0a) | |
6TEP
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![BU of 6tep by Molmil](/molmil-images/mine/6tep) | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | Deposit date: | 2019-11-12 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol, 27, 2020
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8UC3
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![BU of 8uc3 by Molmil](/molmil-images/mine/8uc3) | |
6TGI
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![BU of 6tgi by Molmil](/molmil-images/mine/6tgi) | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | Deposit date: | 2019-11-15 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases. Sci Rep, 10, 2020
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8GQP
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![BU of 8gqp by Molmil](/molmil-images/mine/8gqp) | Complex of D-protein binder D-19437 and L-target L-Pep-1 | Descriptor: | D-binder, L-pep1 | Authors: | Liang, M.F, Li, S.C, Wang, T.Y, Liu, L, Lu, P.L. | Deposit date: | 2022-08-30 | Release date: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of D-protein binder D-19437 and L-target L-Pep-1 To Be Published
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7L0E
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![BU of 7l0e by Molmil](/molmil-images/mine/7l0e) | |
6JJQ
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![BU of 6jjq by Molmil](/molmil-images/mine/6jjq) | Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.99 A resolution. | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Peptidyl-tRNA hydrolase, ... | Authors: | Viswanathan, V, Bairagya, H.R, Sharma, P, Sharma, S, Singh, T.P. | Deposit date: | 2019-02-26 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystal structure of peptidyl-tRNA hydrolase from Acinetobacter baumannii at 0.99 A resolution. To Be Published
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1SZY
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![BU of 1szy by Molmil](/molmil-images/mine/1szy) | |
8UI6
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![BU of 8ui6 by Molmil](/molmil-images/mine/8ui6) | X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and Muc5AC-3,13 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycosyl transferase, MANGANESE (II) ION, ... | Authors: | Kumar, P, Samara, N.L. | Deposit date: | 2023-10-10 | Release date: | 2024-05-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues. Nat Commun, 15, 2024
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3BA6
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![BU of 3ba6 by Molmil](/molmil-images/mine/3ba6) | Structure of the Ca2E1P phosphoenzyme intermediate of the SERCA Ca2+-ATPase | Descriptor: | AMP PHOSPHORAMIDATE, CALCIUM ION, POTASSIUM ION, ... | Authors: | Picard, M, Winther, A.M.L, Olesen, C, Gyrup, C, Morth, J.P, Oxvig, C, Moller, J.V, Nissen, P. | Deposit date: | 2007-11-07 | Release date: | 2007-12-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structural basis of calcium transport by the calcium pump. Nature, 450, 2007
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5MUT
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![BU of 5mut by Molmil](/molmil-images/mine/5mut) | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | Descriptor: | 2-methyl-5-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,3-triazole-4-carboxamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | Deposit date: | 2017-01-14 | Release date: | 2017-03-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds. Eur J Med Chem, 129, 2017
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6S0S
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![BU of 6s0s by Molmil](/molmil-images/mine/6s0s) | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, ribostamycin B and 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, Kanamycin B dioxygenase, ... | Authors: | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | Deposit date: | 2019-06-18 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates. Febs J., 288, 2021
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1B97
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![BU of 1b97 by Molmil](/molmil-images/mine/1b97) | |