7OFZ
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![BU of 7ofz by Molmil](/molmil-images/mine/7ofz) | Nontypeable Haemophillus influenzae SapA in complex with double stranded RNA | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | Deposit date: | 2021-05-05 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif. Plos One, 16, 2021
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7OFW
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![BU of 7ofw by Molmil](/molmil-images/mine/7ofw) | Nontypeable Haemophillus influenzae SapA in complex with heme | Descriptor: | ABC-type transport system, periplasmic component, involved in antimicrobial peptide resistance, ... | Authors: | Lukacik, P, Owen, C.D, Nettleship, J.E, Bird, L.E, Owens, R.J, Walsh, M.A. | Deposit date: | 2021-05-05 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif. Plos One, 16, 2021
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6Y7T
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6ISA
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![BU of 6isa by Molmil](/molmil-images/mine/6isa) | mCD226 | Descriptor: | CD226 antigen | Authors: | Wang, H, Qi, J, Zhang, S, Li, Y, Tan, S, Gao, G.F. | Deposit date: | 2018-11-16 | Release date: | 2018-12-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Binding mode of the side-by-side two-IgV molecule CD226/DNAM-1 to its ligand CD155/Necl-5. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6IEM
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![BU of 6iem by Molmil](/molmil-images/mine/6iem) | Argininosuccinate lyase from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, Argininosuccinate lyase, ... | Authors: | Paul, A, Mishra, A, Surolia, A, Vijayan, M. | Deposit date: | 2018-09-14 | Release date: | 2019-02-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural studies on M. tuberculosis argininosuccinate lyase and its liganded complex: Insights into catalytic mechanism. IUBMB Life, 71, 2019
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6ISB
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![BU of 6isb by Molmil](/molmil-images/mine/6isb) | crystal structure of human CD226 | Descriptor: | CD226 antigen | Authors: | Wang, H, Qi, J, Zhang, S, Li, Y, Tan, S, Gao, G.F. | Deposit date: | 2018-11-16 | Release date: | 2018-12-26 | Last modified: | 2019-02-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Binding mode of the side-by-side two-IgV molecule CD226/DNAM-1 to its ligand CD155/Necl-5. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6Q7K
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![BU of 6q7k by Molmil](/molmil-images/mine/6q7k) | ERK2 mini-fragment binding | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | Deposit date: | 2018-12-13 | Release date: | 2019-03-27 | Last modified: | 2019-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. Drug Discov Today, 24, 2019
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7QGE
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![BU of 7qge by Molmil](/molmil-images/mine/7qge) | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5 | Descriptor: | 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes. Sci Rep, 12, 2022
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7QGD
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![BU of 7qgd by Molmil](/molmil-images/mine/7qgd) | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5 | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes. Sci Rep, 12, 2022
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7QGB
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![BU of 7qgb by Molmil](/molmil-images/mine/7qgb) | H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 6.5 | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, Casein kinase II subunit alpha | Authors: | Winiewska-Szajewska, M, Czapinska, H, Kaus-Drobek, M, Piasecka, A, Mieczkowska, K, Dadlez, M, Bochtler, M, Poznanski, J. | Deposit date: | 2021-12-08 | Release date: | 2022-10-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2 alpha complexes. Sci Rep, 12, 2022
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6GWE
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![BU of 6gwe by Molmil](/molmil-images/mine/6gwe) | Crystal structure of Thrombin bound to P2 macrocycle | Descriptor: | (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cendron, L, Angelini, A, Kale, S.S, Bergeron-Brlek, M, Wu, Y, Heinis, C. | Deposit date: | 2018-06-23 | Release date: | 2019-09-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Thiol-to-amine cyclization reaction enables screening of large libraries of macrocyclic compounds and the generation of sub-kilodalton ligands. Sci Adv, 5, 2019
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6XZ1
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![BU of 6xz1 by Molmil](/molmil-images/mine/6xz1) | Conjugate of the HECT domain of HUWE1 with ubiquitin | Descriptor: | HECT, UBA and WWE domain containing 1, isoform CRA_a, ... | Authors: | Liu, B, Seenivasan, A, Nair, R, Chen, D, Lowe, E.D, Lorenz, S. | Deposit date: | 2020-01-31 | Release date: | 2021-08-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Reconstitution and Structural Analysis of a HECT Ligase-Ubiquitin Complex via an Activity-Based Probe. Acs Chem.Biol., 16, 2021
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8BIQ
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![BU of 8biq by Molmil](/molmil-images/mine/8biq) | Crystal structure of acyl-COA synthetase from Metallosphaera sedula in complex with acetyl-AMP | Descriptor: | 4-hydroxybutyrate--CoA ligase 1, ADENOSINE MONOPHOSPHATE, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate | Authors: | Capra, N, Thunnissen, A.M.W.H, Janssen, D.B. | Deposit date: | 2022-11-02 | Release date: | 2023-11-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineering Front Catal, 4, 2024
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5MFW
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![BU of 5mfw by Molmil](/molmil-images/mine/5mfw) | Crystal structure of the GluK1 ligand-binding domain in complex with kainate and BPAM-121 at 2.10 A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, ... | Authors: | Larsen, A.P, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2016-11-18 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors. Mol. Pharmacol., 91, 2017
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3UOP
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![BU of 3uop by Molmil](/molmil-images/mine/3uop) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-17 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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5MFQ
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![BU of 5mfq by Molmil](/molmil-images/mine/5mfq) | Crystal structure of the GluK1 ligand-binding domain in complex with kainate and BPAM-344 at 1.90 A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, ... | Authors: | Larsen, A.P, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2016-11-18 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors. Mol. Pharmacol., 91, 2017
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5MFV
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![BU of 5mfv by Molmil](/molmil-images/mine/5mfv) | Crystal structure of the GluK1 ligand-binding domain in complex with kainate and BPAM-521 at 2.18 A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, ... | Authors: | Larsen, A.P, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2016-11-18 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.181 Å) | Cite: | Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors. Mol. Pharmacol., 91, 2017
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6MLJ
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![BU of 6mlj by Molmil](/molmil-images/mine/6mlj) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) S70A mutant from Salmonella typhimurium complexed with arginine | Descriptor: | ACETATE ION, ARGININE, Lysine/arginine/ornithine transport protein | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-27 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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6MLV
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![BU of 6mlv by Molmil](/molmil-images/mine/6mlv) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) Y14A mutant from Salmonella typhimurium | Descriptor: | Lysine/arginine/ornithine-binding periplasmic protein | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-28 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.082 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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6MLI
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![BU of 6mli by Molmil](/molmil-images/mine/6mli) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) R77A mutant from Salmonella typhimurium complexed with histidine | Descriptor: | ACETATE ION, GLYCEROL, HISTIDINE, ... | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-27 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.883 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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6ML0
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![BU of 6ml0 by Molmil](/molmil-images/mine/6ml0) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) S69A mutant from Salmonella typhimurium | Descriptor: | ACETATE ION, GLYCEROL, Lysine/arginine/ornithine-binding periplasmic protein | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-26 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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6MLO
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![BU of 6mlo by Molmil](/molmil-images/mine/6mlo) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) Y14A mutant from Salmonella typhimurium complexed with arginine | Descriptor: | ACETATE ION, ARGININE, GLYCEROL, ... | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-27 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.717 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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3ZGD
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![BU of 3zgd by Molmil](/molmil-images/mine/3zgd) | crystal structure of a KEAP1 mutant | Descriptor: | ACETATE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SODIUM ION | Authors: | Hoerer, S, Reinert, D, Ostmann, K, Hoevels, Y, Nar, H. | Deposit date: | 2012-12-17 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal-Contact Engineering to Obtain a Crystal Form of the Kelch Domain of Human Keap1 Suitable for Ligand-Soaking Experiments. Acta Crystallogr.,Sect.F, 69, 2013
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3ZGC
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![BU of 3zgc by Molmil](/molmil-images/mine/3zgc) | crystal structure of the KEAP1-NEH2 complex | Descriptor: | ACETATE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, NUCLEAR FACTOR ERYTHROID 2-RELATED FACTOR 2 | Authors: | Hoerer, S, Reinert, D, Ostmann, K, Hoevels, Y, Nar, H. | Deposit date: | 2012-12-17 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal-Contact Engineering to Obtain a Crystal Form of the Kelch Domain of Human Keap1 Suitable for Ligand-Soaking Experiments. Acta Crystallogr.,Sect.F, 69, 2013
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6MKX
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![BU of 6mkx by Molmil](/molmil-images/mine/6mkx) | Crystal structure of the periplasmic Lysine-, Arginine-, Ornithine-binding protein (LAO) R77A mutant from Salmonella typhimurium | Descriptor: | Lysine/arginine/ornithine-binding periplasmic protein | Authors: | Romero-Romero, S, Vergara, R, Espinoza-Perez, G, Rodriguez-Romero, A. | Deposit date: | 2018-09-26 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.284 Å) | Cite: | The interplay of protein-ligand and water-mediated interactions shape affinity and selectivity in the LAO binding protein. Febs J., 287, 2020
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