5WXT
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![BU of 5wxt by Molmil](/molmil-images/mine/5wxt) | Crystal structure of uPA-S195A in complex with S2444 | Descriptor: | (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide, Urokinase-type plasminogen activator chain B | Authors: | Jiang, L, Huang, M. | Deposit date: | 2017-01-08 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of uPA-S195A in complex with S2444 To Be Published
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6MCV
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![BU of 6mcv by Molmil](/molmil-images/mine/6mcv) | |
4Q21
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![BU of 4q21 by Molmil](/molmil-images/mine/4q21) | |
6M95
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![BU of 6m95 by Molmil](/molmil-images/mine/6m95) | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 | Descriptor: | (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone, Mitogen-activated protein kinase 14 | Authors: | Lane, W, Okada, K. | Deposit date: | 2018-08-22 | Release date: | 2019-04-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1. Chemmedchem, 14, 2019
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6AL3
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![BU of 6al3 by Molmil](/molmil-images/mine/6al3) | Lys49 PLA2 BPII derived from the venom of Protobothrops flavoviridis. | Descriptor: | Basic phospholipase A2 BP-II, SULFATE ION | Authors: | Matsui, T, Kamata, S, Suzuki, A, Oda-Ueda, N, Ogawa, T, Tanaka, Y. | Deposit date: | 2018-09-05 | Release date: | 2019-01-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | SDS-induced oligomerization of Lys49-phospholipase A2from snake venom. Sci Rep, 9, 2019
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4PZZ
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![BU of 4pzz by Molmil](/molmil-images/mine/4pzz) | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, GUANOSINE-5'-DIPHOSPHATE, K-Ras, ... | Authors: | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | Deposit date: | 2014-03-31 | Release date: | 2014-09-10 | Method: | X-RAY DIFFRACTION (1.403 Å) | Cite: | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand. J.Biomol.Nmr, 60, 2014
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6AHH
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![BU of 6ahh by Molmil](/molmil-images/mine/6ahh) | Crystal Structure of HEWL in complex with Phenylethyl alcohol (in the aroma form) after 5 hours under fibrillation conditions | Descriptor: | 2-PHENYL-ETHANOL, CHLORIDE ION, Lysozyme C, ... | Authors: | Seraj, Z, Seyedarabi, A. | Deposit date: | 2018-08-18 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies. Sci Rep, 9, 2019
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6ALI
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![BU of 6ali by Molmil](/molmil-images/mine/6ali) | |
7E73
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![BU of 7e73 by Molmil](/molmil-images/mine/7e73) | |
7E75
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6ABN
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![BU of 6abn by Molmil](/molmil-images/mine/6abn) | Crystal Structure of HEWL at pH 8.6 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Seyedarabi, A, Seraj, Z. | Deposit date: | 2018-07-22 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL. Plos One, 15, 2020
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4Q5P
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![BU of 4q5p by Molmil](/molmil-images/mine/4q5p) | Lysine-Ligated Yeast Iso-1 Cytochrome C | Descriptor: | Cytochrome c iso-1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Amacher, J.F, Zhu, M.Q, Zhong, F, Pletneva, E.V, Madden, D.R. | Deposit date: | 2014-04-17 | Release date: | 2015-04-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | A Compact Structure of Cytochrome c Trapped in a Lysine-Ligated State: Loop Refolding and Functional Implications of a Conformational Switch. J.Am.Chem.Soc., 137, 2015
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6ACR
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![BU of 6acr by Molmil](/molmil-images/mine/6acr) | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | Deposit date: | 2018-07-27 | Release date: | 2019-03-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H). Chem. Pharm. Bull., 67, 2019
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6F1F
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![BU of 6f1f by Molmil](/molmil-images/mine/6f1f) | The methylene thioacetal BPTI (Bovine Pancreatic Trypsin Inhibitor) mutant structure | Descriptor: | GLYCEROL, Pancreatic trypsin inhibitor, SULFATE ION | Authors: | Lansky, S, Mousa, R, Metanis, N, Shoham, G. | Deposit date: | 2017-11-21 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.716 Å) | Cite: | BPTI folding revisited: switching a disulfide into methylene thioacetal reveals a previously hidden path. Chem Sci, 9, 2018
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6F1M
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6AHL
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![BU of 6ahl by Molmil](/molmil-images/mine/6ahl) | Crystal Structure of HEWL in complex with Cinnamaldehyde (in the aroma form) after 5 hours under fibrillation conditions | Descriptor: | 4-CARBOXYCINNAMIC ACID, ACETATE ION, CHLORIDE ION, ... | Authors: | Seraj, Z, Seyedarabi, A. | Deposit date: | 2018-08-19 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cinnamaldehyde and Phenyl Ethyl Alcohol promote the entrapment of intermediate species of HEWL, as revealed by structural, kinetics and thermal stability studies. Sci Rep, 9, 2019
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6AHS
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![BU of 6ahs by Molmil](/molmil-images/mine/6ahs) | Mouse Kallikrein 7 in complex with imidazolinylindole derivative | Descriptor: | 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Sugawara, H. | Deposit date: | 2018-08-20 | Release date: | 2019-01-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
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6F1O
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![BU of 6f1o by Molmil](/molmil-images/mine/6f1o) | Orthorhombic Lysozyme crystallized at 298 K and pH 4.5 | Descriptor: | CHLORIDE ION, Lysozyme C, PHOSPHATE ION | Authors: | Camara-Artigas, A. | Deposit date: | 2017-11-22 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | Orthorhombic lysozyme crystallization at acidic pH values driven by phosphate binding. Acta Crystallogr D Struct Biol, 74, 2018
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6AG2
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![BU of 6ag2 by Molmil](/molmil-images/mine/6ag2) | uPA-HMA | Descriptor: | 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator | Authors: | Buckley, B, Jiang, L.G, Huang, M.D, Kelso, M, Ranson, M. | Deposit date: | 2018-08-09 | Release date: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | uPA-HMA To Be Published
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6F5E
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![BU of 6f5e by Molmil](/molmil-images/mine/6f5e) | Crystal structure of DARPin-DARPin rigid fusion, variant DD_D12_10_47 in complex JNK1a1 and JIP1 peptide | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, DD_D12_10_47, Mitogen-activated protein kinase 8 | Authors: | Wu, Y, Mittl, P.R, Honegger, A, Batyuk, A, Plueckthun, A. | Deposit date: | 2017-12-01 | Release date: | 2017-12-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of DARPin-DARPin rigid fusion, variant DD_D12_10_47 in complex JNK1a1 and JIP1 peptide To be published
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4QEM
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![BU of 4qem by Molmil](/molmil-images/mine/4qem) | Crystal structure of the complex of Phospholipase A2 With P-Coumaric Acid At 1.2 A Resolution | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION | Authors: | Shukla, P.K, Tiwari, P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2014-05-17 | Release date: | 2014-06-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors Biochim.Biophys.Acta, 1854, 2015
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6F60
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![BU of 6f60 by Molmil](/molmil-images/mine/6f60) | The x-ray structure of bovine pancreatic ribonuclease in complex with a five-coordinate platinum(II) compound containing a sugar ligand | Descriptor: | Ribonuclease pancreatic, SULFATE ION, five-coordinate platinum(II) compound | Authors: | Merlino, A, Ferraro, G. | Deposit date: | 2017-12-04 | Release date: | 2018-04-25 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Five-Coordinate Platinum(II) Compounds Containing Sugar Ligands: Synthesis, Characterization, Cytotoxic Activity, and Interaction with Biological Macromolecules. Inorg Chem, 57, 2018
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4QGI
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![BU of 4qgi by Molmil](/molmil-images/mine/4qgi) | X-ray crystal structure of HIV-1 protease variant G48T/L89M in complex with Saquinavir | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, GLYCEROL, Protease | Authors: | Mahon, B.P, McKenna, R, Goldfarb, N. | Deposit date: | 2014-05-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency. Biochemistry, 54, 2015
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6F76
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![BU of 6f76 by Molmil](/molmil-images/mine/6f76) | Antibody derived (Abd-8) small molecule binding to KRAS. | Descriptor: | 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline, GTPase KRas, MAGNESIUM ION, ... | Authors: | Bery, N, Cruz-Migoni, A, Quevedo, C.E, Phillips, S.V.E, Carr, S, Rabbitts, T.H. | Deposit date: | 2017-12-07 | Release date: | 2018-08-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions. Elife, 7, 2018
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6AGP
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![BU of 6agp by Molmil](/molmil-images/mine/6agp) | Structure of Rac1 in the low-affinity state for Mg2+ | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related C3 botulinum toxin substrate 1 | Authors: | Toyama, Y, Kontani, K, Katada, T, Shimada, I. | Deposit date: | 2018-08-13 | Release date: | 2019-03-20 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Conformational landscape alternations promote oncogenic activities of Ras-related C3 botulinum toxin substrate 1 as revealed by NMR. Sci Adv, 5, 2019
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