5VUT
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![BU of 5vut by Molmil](/molmil-images/mine/5vut) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile | Descriptor: | 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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7LAF
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![BU of 7laf by Molmil](/molmil-images/mine/7laf) | 15-lipoxygenase-2 loop mutant bound to imidazole-based inhibitor | Descriptor: | 3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole, MANGANESE (II) ION, Polyunsaturated fatty acid lipoxygenase ALOX15B | Authors: | Newcomer, M.E, Gilbert, N.C, Neau, D.B. | Deposit date: | 2021-01-06 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Kinetic and structural investigations of novel inhibitors of human epithelial 15-lipoxygenase-2. Bioorg.Med.Chem., 46, 2021
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6HCK
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![BU of 6hck by Molmil](/molmil-images/mine/6hck) | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with dipeptide Leu-Leu | Descriptor: | LEUCINE, Listeriolysin regulatory protein, SODIUM ION | Authors: | Grundstrom, C, Oelker, M, Krypotou, E, Scortti, M, Luisi, B.F, Vazquez-Boland, J, Sauer-Eriksson, A.E. | Deposit date: | 2018-08-15 | Release date: | 2019-02-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Control of Bacterial Virulence through the Peptide Signature of the Habitat. Cell Rep, 26, 2019
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5VV4
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![BU of 5vv4 by Molmil](/molmil-images/mine/5vv4) | Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | Authors: | Huiying, L, Thomas, L.P. | Deposit date: | 2017-05-19 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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8ATE
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![BU of 8ate by Molmil](/molmil-images/mine/8ate) | Galacturonic acid oxidase from Citrus sinensis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Boverio, A, Savino, S, Fraaije, M.W, Loncar, N. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Biochemical and Structural Characterization of a Uronic Acid Oxidase from Citrus sinensis Chemcatchem, 2023
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6HIT
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![BU of 6hit by Molmil](/molmil-images/mine/6hit) | The crystal structure of haemoglobin from Atlantic cod | Descriptor: | Hemoglobin alpha 2 chain, Hemoglobin beta 4 chain, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Helland, R, Bjorkeng, E.K, Rothweiler, U, Sydnes, M.O, Pampanin, D.M. | Deposit date: | 2018-08-30 | Release date: | 2019-08-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of haemoglobin from Atlantic cod. Acta Crystallogr.,Sect.F, 75, 2019
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6FRG
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![BU of 6frg by Molmil](/molmil-images/mine/6frg) | Crystal structure of G-1F mutant of Ssp DnaB Mini-Intein variant M86 | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, Replicative DNA helicase, ... | Authors: | Popp, M.A, Blankenfeldt, W, Friedel, K, Mootz, H.D. | Deposit date: | 2018-02-15 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.535 Å) | Cite: | A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine. Chem Sci, 10, 2019
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6B2O
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![BU of 6b2o by Molmil](/molmil-images/mine/6b2o) | LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase, C176A variant | Descriptor: | ATP-utilizing enzyme of the PP-loopsuperfamily, PHOSPHATE ION, SULFATE ION | Authors: | Fellner, M, Hausinger, R.P, Hu, J. | Deposit date: | 2017-09-20 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Analysis of the Active Site Cysteine Residue of the Sacrificial Sulfur Insertase LarE from Lactobacillus plantarum. Biochemistry, 57, 2018
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7LQN
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5VVG
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![BU of 5vvg by Molmil](/molmil-images/mine/5vvg) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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6Z42
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7Q91
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![BU of 7q91 by Molmil](/molmil-images/mine/7q91) | Crystal Structure of Agrobacterium tumefaciens NADQ, native form. | Descriptor: | NADQ transcription factor, SODIUM ION | Authors: | Cianci, M, Minazzato, G, Heroux, A, Raffaelli, N, Sorci, L, Gasparrini, M. | Deposit date: | 2021-11-11 | Release date: | 2022-11-09 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Bacterial NadQ (COG4111) is a Nudix-like, ATP-responsive regulator of NAD biosynthesis. J.Struct.Biol., 214, 2022
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6B3P
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![BU of 6b3p by Molmil](/molmil-images/mine/6b3p) | Crystal structure of CBMbc (family CBM26) from Eubacterium rectale Amy13K in Complex with Maltoheptaose | Descriptor: | 1,2-ETHANEDIOL, Amy13K, FORMIC ACID, ... | Authors: | Cockburn, D.W, Wawrzak, Z, Perez Medina, K, Koropatkin, N.M. | Deposit date: | 2017-09-22 | Release date: | 2017-11-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Novel carbohydrate binding modules in the surface anchored alpha-amylase of Eubacterium rectale provide a molecular rationale for the range of starches used by this organism in the human gut. Mol. Microbiol., 107, 2018
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6HCS
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6Z4M
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8RRQ
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![BU of 8rrq by Molmil](/molmil-images/mine/8rrq) | Crystal structure of human SYK in complex with compound 24 | Descriptor: | GLYCEROL, N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide, Tyrosine-protein kinase SYK | Authors: | Canevari, G. | Deposit date: | 2024-01-23 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors. Eur.J.Med.Chem., 270, 2024
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5HIQ
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8AV8
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![BU of 8av8 by Molmil](/molmil-images/mine/8av8) | Small molecular stabilizer for ERalpha and 14-3-3 (1075300) | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2022-08-26 | Release date: | 2023-09-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc., 145, 2023
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6HJA
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![BU of 6hja by Molmil](/molmil-images/mine/6hja) | Xray structure of GLIC in complex with glutarate | Descriptor: | CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, DODECANE, ... | Authors: | Fourati, Z, Delarue, M. | Deposit date: | 2018-09-03 | Release date: | 2019-09-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel. Acta Crystallogr D Struct Biol, 76, 2020
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6B6G
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![BU of 6b6g by Molmil](/molmil-images/mine/6b6g) | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | Descriptor: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | Authors: | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | Deposit date: | 2017-10-02 | Release date: | 2018-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction. J. Am. Chem. Soc., 140, 2018
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5VWN
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![BU of 5vwn by Molmil](/molmil-images/mine/5vwn) | Triosephosphate isomerases deletion loop 3 from Trichomonas vaginalis | Descriptor: | SODIUM ION, Triosephosphate isomerase | Authors: | Lara-Gonzalez, S, Rojas-Mendez, K, Jimenez-Sandoval, P, Estrella-Hernandez, P, Brieba, L.G. | Deposit date: | 2017-05-22 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | A competent catalytic active site is necessary for substrate induced dimer assembly in triosephosphate isomerase. Biochim. Biophys. Acta, 1865, 2017
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6FTF
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![BU of 6ftf by Molmil](/molmil-images/mine/6ftf) | Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.09 A resolution | Descriptor: | 1,2-ETHANEDIOL, 7-cyano-7-deazainosine, Protein kinase A regulatory subunit, ... | Authors: | Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. | Deposit date: | 2018-02-21 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.09151936 Å) | Cite: | Nucleoside analogue activators of cyclic AMP-independent protein kinase A of Trypanosoma. Nat Commun, 10, 2019
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6B3W
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![BU of 6b3w by Molmil](/molmil-images/mine/6b3w) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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5VYW
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![BU of 5vyw by Molmil](/molmil-images/mine/5vyw) | Crystal structure of Lactococcus lactis pyruvate carboxylase | Descriptor: | BIOTIN, MANGANESE (II) ION, Pyruvate carboxylase | Authors: | Choi, P.H, Tong, L. | Deposit date: | 2017-05-26 | Release date: | 2017-08-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and functional studies of pyruvate carboxylase regulation by cyclic di-AMP in lactic acid bacteria. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5H8O
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![BU of 5h8o by Molmil](/molmil-images/mine/5h8o) | Crystal structure of an ASC-binding nanobody in complex with the CARD domain of ASC | Descriptor: | Apoptosis-associated speck-like protein containing a CARD, VHH nanobody | Authors: | Lu, A, Schmidt, F.I, Ruan, J, Tang, C, Wu, H, Ploegh, H.L. | Deposit date: | 2015-12-23 | Release date: | 2016-04-06 | Last modified: | 2016-05-18 | Method: | X-RAY DIFFRACTION (4.206 Å) | Cite: | A single domain antibody fragment that recognizes the adaptor ASC defines the role of ASC domains in inflammasome assembly. J.Exp.Med., 213, 2016
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