5H4R
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![BU of 5h4r by Molmil](/molmil-images/mine/5h4r) | the complex of Glycoside Hydrolase 5 Lichenase from Caldicellulosiruptor sp. F32 E188Q mutant and cellotetraose | Descriptor: | Beta-1,3-1,4-glucanase, GLYCEROL, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Dong, S, Zhou, H, Liu, X, Wang, X, Feng, Y. | Deposit date: | 2016-11-02 | Release date: | 2017-09-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.70310438 Å) | Cite: | Structural insights into the substrate specificity of a glycoside hydrolase family 5 lichenase from Caldicellulosiruptor sp. F32 Biochem. J., 474, 2017
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7A1U
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![BU of 7a1u by Molmil](/molmil-images/mine/7a1u) | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-08-14 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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3FMN
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![BU of 3fmn by Molmil](/molmil-images/mine/3fmn) | P38 kinase crystal structure in complex with RO2530 | Descriptor: | 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Ghate, M. | Deposit date: | 2008-12-22 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | P38 kinase crystal structure in complex with RO2530 To be Published
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5UNY
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![BU of 5uny by Molmil](/molmil-images/mine/5uny) | Structure of rat neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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3FXB
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![BU of 3fxb by Molmil](/molmil-images/mine/3fxb) | Crystal structure of the ectoine-binding protein UehA | Descriptor: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, TRAP dicarboxylate transporter, DctP subunit | Authors: | Lecher, J, Pittelkow, M, Bursy, J, Smits, S.H.J, Schmitt, L, Bremer, E. | Deposit date: | 2009-01-20 | Release date: | 2009-05-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The crystal structure of UehA in complex with ectoine-A comparison with other TRAP-T binding proteins. J.Mol.Biol., 389, 2009
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3G0D
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![BU of 3g0d by Molmil](/molmil-images/mine/3g0d) | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2 | Descriptor: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | Deposit date: | 2009-01-27 | Release date: | 2010-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem., 54, 2011
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3GBK
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![BU of 3gbk by Molmil](/molmil-images/mine/3gbk) | Crystal Structure of Human PPAR-gamma Ligand Binding Domain Complexed with a Potent and Selective Agonist | Descriptor: | 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Peng, Y.-H, Lin, C.-H, Hsieh, H.-P, Wu, S.-Y. | Deposit date: | 2009-02-19 | Release date: | 2009-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and structural analysis of novel pharmacophores for potent and selective peroxisome proliferator-activated receptor gamma agonists J.Med.Chem., 52, 2009
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3JZJ
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![BU of 3jzj by Molmil](/molmil-images/mine/3jzj) | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Acarbose/maltose binding protein GacH, SULFATE ION | Authors: | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | Deposit date: | 2009-09-23 | Release date: | 2010-02-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium. J.Mol.Biol., 397, 2010
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3G2Z
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![BU of 3g2z by Molmil](/molmil-images/mine/3g2z) | |
5YUL
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![BU of 5yul by Molmil](/molmil-images/mine/5yul) | Native Structure of hSOD1 in P6322 space group | Descriptor: | Dihydrogen tetrasulfide, GLYCEROL, Superoxide dismutase [Cu-Zn], ... | Authors: | Manjula, R, Padmanabhan, B. | Deposit date: | 2017-11-22 | Release date: | 2018-11-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Assessment of ligand binding at a site relevant to SOD1 oxidation and aggregation FEBS Lett., 592, 2018
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4D5V
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![BU of 4d5v by Molmil](/molmil-images/mine/4d5v) | Hypocrea jecorina cellobiohydrolase Cel7A E217Q soaked with xylotetraose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | Authors: | Momeni, M.H, Stahlberg, J, Hansson, H. | Deposit date: | 2014-11-07 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural Insights Into the Inhibition of Cellobiohydrolase Cel7A by Xylooligosaccharides. FEBS J., 282, 2015
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4JKR
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![BU of 4jkr by Molmil](/molmil-images/mine/4jkr) | Crystal Structure of E. coli RNA Polymerase in complex with ppGpp | Descriptor: | DNA-DIRECTED RNA POLYMERASE SUBUNIT BETA', DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | Authors: | Zuo, Y, Wang, Y, Steitz, T.A. | Deposit date: | 2013-03-11 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | The mechanism of E. coli RNA polymerase regulation by ppGpp is suggested by the structure of their complex. Mol.Cell, 50, 2013
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3DL9
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![BU of 3dl9 by Molmil](/molmil-images/mine/3dl9) | Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2 | Descriptor: | (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Cytochrome P450 2R1, ... | Authors: | Strushkevich, N.V, Tempel, W, Gilep, A.A, Loppnau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Wilkstrom, M, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-06-26 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.721 Å) | Cite: | Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2. To be Published
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4JSG
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![BU of 4jsg by Molmil](/molmil-images/mine/4jsg) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(3-aminopropoxy)phenoxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4JSM
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![BU of 4jsm by Molmil](/molmil-images/mine/4jsm) | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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4J53
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![BU of 4j53 by Molmil](/molmil-images/mine/4j53) | Crystal structure of PLK1 in complex with TAK-960 | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Hosfield, D.J, Skene, R.J. | Deposit date: | 2013-02-07 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1). Bioorg.Med.Chem.Lett., 23, 2013
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3DOX
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![BU of 3dox by Molmil](/molmil-images/mine/3dox) | X-ray structure of HIV-1 protease in situ product complex | Descriptor: | A PEPTIDE SUBSTRATE-PIV, A PEPTIDE SUBSTRATE-SQNY, HIV-1 PROTEASE | Authors: | Hosur, M.V, Ferrer, J.-L, Das, A, Prashar, V, Bihani, S. | Deposit date: | 2008-07-07 | Release date: | 2008-09-09 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of HIV-1 protease in situ product complex Proteins, 74, 2009
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3JYR
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![BU of 3jyr by Molmil](/molmil-images/mine/3jyr) | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Maltose-binding periplasmic protein | Authors: | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | Deposit date: | 2009-09-22 | Release date: | 2010-02-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium. J.Mol.Biol., 397, 2010
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5TZY
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![BU of 5tzy by Molmil](/molmil-images/mine/5tzy) | GPR40 in complex with AgoPAM AP8 and partial agonist MK-8666 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid, (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid, ... | Authors: | Lu, J, Byrne, N, Patel, S, Sharma, S, Soisson, S.M. | Deposit date: | 2016-11-22 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40. Nat. Struct. Mol. Biol., 24, 2017
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3DQS
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![BU of 3dqs by Molmil](/molmil-images/mine/3dqs) | Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Igarashi, J, Li, H, Poulos, T.L. | Deposit date: | 2008-07-09 | Release date: | 2009-03-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal structures of constitutive nitric oxide synthases in complex with de novo designed inhibitors. J.Med.Chem., 52, 2009
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4JD4
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![BU of 4jd4 by Molmil](/molmil-images/mine/4jd4) | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-065 | Descriptor: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Hashimoto, S, Matsuoka, S, Kuranaga, T, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | Deposit date: | 2013-02-23 | Release date: | 2014-02-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-065 To be Published
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4JPC
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![BU of 4jpc by Molmil](/molmil-images/mine/4jpc) | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | Descriptor: | 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A, Smith, D. | Deposit date: | 2013-03-19 | Release date: | 2013-04-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species. J.Med.Chem., 56, 2013
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5GLY
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![BU of 5gly by Molmil](/molmil-images/mine/5gly) | Crystal structure of a glycoside hydrolase in complex with cellotetrose from Thielavia terrestris NRRL 8126 | Descriptor: | Glycoside hydrolase family 45 protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Gao, J, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2016-07-12 | Release date: | 2017-04-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Characterization and crystal structure of a thermostable glycoside hydrolase family 45 1,4-beta-endoglucanase from Thielavia terrestris Enzyme Microb. Technol., 99, 2017
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4JSI
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![BU of 4jsi by Molmil](/molmil-images/mine/4jsi) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(((3-fluorophenethyl)amino)methyl)phenoxy)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2013-03-22 | Release date: | 2013-08-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures. Bioorg.Med.Chem., 21, 2013
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7AXO
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![BU of 7axo by Molmil](/molmil-images/mine/7axo) | Structure of SARS-CoV-2 Main Protease bound to AR-42. | Descriptor: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-11-10 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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