5IXL
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![BU of 5ixl by Molmil](/molmil-images/mine/5ixl) | Structure of P. vulgaris HigB toxin Y91A variant | Descriptor: | CHLORIDE ION, Endoribonuclease HigB | Authors: | Schureck, M.A, Repack, A.A, Miles, S.J, Marquez, J, Dunham, C.M. | Deposit date: | 2016-03-23 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Mechanism of endonuclease cleavage by the HigB toxin. Nucleic Acids Res., 44, 2016
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5J5V
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5IXY
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![BU of 5ixy by Molmil](/molmil-images/mine/5ixy) | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Chen, Z, Eigenbrot, C. | Deposit date: | 2016-03-23 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice. Acs Med.Chem.Lett., 7, 2016
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5J63
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![BU of 5j63 by Molmil](/molmil-images/mine/5j63) | Crystal Structure of the N-terminal N-formyltransferase Domain (residues 1-306) of Escherichia coli Arna in Complex with UDP-Ara4N and Folinic Acid | Descriptor: | (2R,3R,4S,5S)-5-amino-3,4-dihydroxytetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde, Bifunctional polymyxin resistance protein ArnA | Authors: | Thoden, J.B, Genthe, N.A, Holden, H.M. | Deposit date: | 2016-04-04 | Release date: | 2016-05-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Escherichia coli ArnA N-formyltransferase domain in complex with N(5) -formyltetrahydrofolate and UDP-Ara4N. Protein Sci., 25, 2016
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1PVC
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1PSH
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5J6L
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![BU of 5j6l by Molmil](/molmil-images/mine/5j6l) | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | Descriptor: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | Authors: | Amaral, M, Matias, P. | Deposit date: | 2016-04-05 | Release date: | 2017-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
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5IZ7
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![BU of 5iz7 by Molmil](/molmil-images/mine/5iz7) | Cryo-EM structure of thermally stable Zika virus strain H/PF/2013 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, structural protein E, structural protein M | Authors: | Kostyuchenko, V.A, Zhang, S, Fibriansah, G, Lok, S.M. | Deposit date: | 2016-03-25 | Release date: | 2016-05-25 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structure of the thermally stable Zika virus Nature, 533, 2016
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5IZQ
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![BU of 5izq by Molmil](/molmil-images/mine/5izq) | Crystal structure of human folate receptor alpha in complex with novel antifolate AGF183 | Descriptor: | Folate receptor alpha, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid | Authors: | Ke, J, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K. | Deposit date: | 2016-03-25 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis. J.Med.Chem., 59, 2016
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5J09
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5J79
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![BU of 5j79 by Molmil](/molmil-images/mine/5j79) | The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex | Descriptor: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | Authors: | Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S. | Deposit date: | 2016-04-06 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem., 59, 2016
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5AZB
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![BU of 5azb by Molmil](/molmil-images/mine/5azb) | Crystal structure of Escherichia coli Lgt in complex with phosphatidylglycerol and the inhibitor palmitic acid | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, PALMITIC ACID, Prolipoprotein diacylglyceryl transferase, ... | Authors: | Zhang, X.C, Mao, G, Zhao, Y. | Deposit date: | 2015-09-30 | Release date: | 2016-01-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of E. coli lipoprotein diacylglyceryl transferase Nat Commun, 7, 2016
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5J18
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![BU of 5j18 by Molmil](/molmil-images/mine/5j18) | Solution structure of Ras Binding Domain (RBD) of B-Raf complexed with Rigosertib (Complex I) | Descriptor: | N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine, Serine/threonine-protein kinase B-raf | Authors: | Dutta, K, Vasquez-Del Carpio, R, Aggarwal, A.K, Reddy, E.P. | Deposit date: | 2016-03-29 | Release date: | 2016-05-04 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A Small Molecule RAS-Mimetic Disrupts RAS Association with Effector Proteins to Block Signaling. Cell, 165, 2016
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3BTH
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![BU of 3bth by Molmil](/molmil-images/mine/3bth) | THE CRYSTAL STRUCTURES OF THE COMPLEXES BETWEEN BOVINE BETA-TRYPSIN AND TEN P1 VARIANTS OF BPTI | Descriptor: | CALCIUM ION, PROTEIN (PANCREATIC TRYPSIN INHIBITOR), PROTEIN (TRYPSIN), ... | Authors: | Helland, R, Otlewski, J, Sundheim, O, Dadlez, M, Smalas, A.O. | Deposit date: | 1999-03-10 | Release date: | 2000-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The crystal structures of the complexes between bovine beta-trypsin and ten P1 variants of BPTI. J.Mol.Biol., 287, 1999
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5J2Z
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![BU of 5j2z by Molmil](/molmil-images/mine/5j2z) | PRV UL37 N-terminal half (R2 mutant) | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, CALCIUM ION, ... | Authors: | Heldwein, E.E, Pitts, J.D. | Deposit date: | 2016-03-30 | Release date: | 2017-10-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The pUL37 tegument protein guides alpha-herpesvirus retrograde axonal transport to promote neuroinvasion. PLoS Pathog., 13, 2017
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3BTQ
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![BU of 3btq by Molmil](/molmil-images/mine/3btq) | THE CRYSTAL STRUCTURES OF THE COMPLEXES BETWEEN BOVINE BETA-TRYPSIN AND TEN P1 VARIANTS OF BPTI | Descriptor: | CALCIUM ION, PROTEIN (BOVINE PANCREATIC TRYPSIN INHIBITOR), PROTEIN (TRYPSIN), ... | Authors: | Helland, R, Otlewski, J, Sundheim, O, Dadlez, M, Smalas, A.O. | Deposit date: | 1999-03-10 | Release date: | 2000-03-15 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structures of the complexes between bovine beta-trypsin and ten P1 variants of BPTI. J.Mol.Biol., 287, 1999
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5JB6
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8HC5
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![BU of 8hc5 by Molmil](/molmil-images/mine/8hc5) | SARS-CoV-2 wildtype S1 in complex with YB9-258 Fab and R1-32 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of R1-32 Fab, Heavy chain of YB9-258 Fab, ... | Authors: | Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X. | Deposit date: | 2022-11-01 | Release date: | 2023-01-25 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.43 Å) | Cite: | Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants. Nat Commun, 14, 2023
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5J4A
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3BQM
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![BU of 3bqm by Molmil](/molmil-images/mine/3bqm) | LFA-1 I domain bound to inhibitors | Descriptor: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L | Authors: | Silvian, L.F. | Deposit date: | 2007-12-20 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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1QKX
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3BUA
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![BU of 3bua by Molmil](/molmil-images/mine/3bua) | Crystal Structure of TRF2 TRFH domain and APOLLO peptide complex | Descriptor: | DNA cross-link repair 1B protein, Telomeric repeat-binding factor 2 | Authors: | Chen, Y, Yang, Y, van Overbeek, M, Donigian, J.R, Baciu, P, de Lange, T, Lei, M. | Deposit date: | 2008-01-02 | Release date: | 2008-02-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A shared docking motif in TRF1 and TRF2 used for differential recruitment of telomeric proteins. Science, 319, 2008
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5J4K
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![BU of 5j4k by Molmil](/molmil-images/mine/5j4k) | Structure of humanised RadA-mutant humRadA22F in complex with 1-Indane-6-carboxylic acid | Descriptor: | 2,3-dihydro-1H-indene-2-carboxylic acid, CALCIUM ION, DNA repair and recombination protein RadA, ... | Authors: | Fischer, G, Marsh, M, Moschetti, T, Sharpe, T, Scott, D, Morgan, M, Ng, H, Skidmore, J, Venkitaraman, A, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2016-04-01 | Release date: | 2016-10-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.346 Å) | Cite: | Engineering Archeal Surrogate Systems for the Development of Protein-Protein Interaction Inhibitors against Human RAD51. J.Mol.Biol., 428, 2016
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8HC8
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![BU of 8hc8 by Molmil](/molmil-images/mine/8hc8) | SARS-CoV-2 Omicron BA.1 spike trimer (6P) in complex with YB13-292 Fab, focused refinement of Fab region | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of YB13-292 Fab, Light chain of YB13-292 Fab, ... | Authors: | Liu, B, Gao, X, Chen, Q, Li, Z, Su, M, He, J, Xiong, X. | Deposit date: | 2022-11-01 | Release date: | 2023-01-25 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.95 Å) | Cite: | Somatically hypermutated antibodies isolated from SARS-CoV-2 Delta infected patients cross-neutralize heterologous variants. Nat Commun, 14, 2023
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3BUV
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![BU of 3buv by Molmil](/molmil-images/mine/3buv) | Crystal structure of human Delta(4)-3-ketosteroid 5-beta-reductase in complex with NADP and HEPES. Resolution: 1.35 A. | Descriptor: | 3-oxo-5-beta-steroid 4-dehydrogenase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | Authors: | Di Costanzo, L, Drury, J, Penning, T.M, Christianson, D.W. | Deposit date: | 2008-01-03 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal Structure of Human Liver {Delta}4-3-Ketosteroid 5{beta}-Reductase (AKR1D1) and Implications for Substrate Binding and Catalysis. J.Biol.Chem., 283, 2008
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