8OV6
 
 | | Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB | | Descriptor: | Bromodomain-containing protein 4, DDB1- and CUL4-associated factor 16, DDB1deltaBPB, ... | | Authors: | Cowan, A.D, Sundaramoorthy, R, Nakasone, M.A, Ciulli, A. | | Deposit date: | 2023-04-25 | | Release date: | 2023-05-17 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.77 Å) | | Cite: | Targeted protein degradation via intramolecular bivalent glues.
Nature, 627, 2024
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6PO7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PP1
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POV
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6POB
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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8OV3
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with 5-Iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D. | | Deposit date: | 2023-04-25 | | Release date: | 2023-05-10 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structures of Tubercidin and Adenosine bound to the active site of the SARS-CoV-2 methyltransferase nsp10-16
To Be Published
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6W7V
 | | Structure of rabbit actin in complex with truncated analog of Mycalolide B | | Descriptor: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate, 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Allingham, J.S, Deng, X, Trofimova, D. | | Deposit date: | 2020-03-19 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Truncated Actin-Targeting Macrolide Derivative Blocks Cancer Cell Motility and Invasion of Extracellular Matrix.
J.Am.Chem.Soc., 143, 2021
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6N9Q
 | | Structure of the Quorum Quenching lactonase from Parageobacillus caldoxylosilyticus bind to substrate C4-AHL | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Bergonzi, C, Schwab, M, Elias, M. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Structural Determinants Accounting for the Broad Substrate Specificity of the Quorum Quenching Lactonase GcL.
Chembiochem, 20, 2019
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6VJD
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5AKU
 | | Crystal structure of TNKS2 in complex with 2-(4-tert-butylphenyl)-1,2, 3,4-tetrahydroquinazolin-4-one | | Descriptor: | 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Nkizinkiko, Y, Lehtio, L. | | Deposit date: | 2015-03-05 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Bioorg.Med.Chem., 23, 2015
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3ZVI
 | | Methylaspartate ammonia lyase from Clostridium tetanomorphum mutant L384A | | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Raj, H, Szymanski, W, de Villiers, J, Rozeboom, H.J, Veetil, V.P, Reis, C.R, de Villiers, M, de Wildeman, S, Dekker, F.J, Quax, W.J, Thunnissen, A.M.W.H, Feringa, B.L, Janssen, D.B, Poelarends, G.J. | | Deposit date: | 2011-07-25 | | Release date: | 2012-05-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Engineering Methylaspartate Ammonia Lyase for the Asymmetric Synthesis of Unnatural Amino Acids.
Nat.Chem., 4, 2012
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6N48
 | | Structure of beta2 adrenergic receptor bound to BI167107, Nanobody 6B9, and a positive allosteric modulator | | Descriptor: | (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Camelid Antibody Fragment, ... | | Authors: | Liu, X, Masoudi, A, Kahsai, A.W, Huang, L.Y, Pani, B, Hirata, K, Ahn, S, Lefkowitz, R.J, Kobilka, B.K. | | Deposit date: | 2018-11-17 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mechanism of beta2AR regulation by an intracellular positive allosteric modulator.
Science, 364, 2019
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6VUW
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT368 | | Descriptor: | (7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, GLYCEROL, N-acetyltransferase Eis, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6VTJ
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6VUR
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366 | | Descriptor: | 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6VV3
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1358 | | Descriptor: | 2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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7ADW
 | | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | | Descriptor: | 2-methyl-1-(4-methylphenyl)propan-1-one, 3C-like proteinase, CHLORIDE ION, ... | | 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, 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: | 2020-09-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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5A1L
 | | Crystal structure of JmjC domain of human histone demethylase UTY with S21056a | | Descriptor: | 1,2-ETHANEDIOL, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol, FE (II) ION, ... | | Authors: | Srikannathasan, V, Gileadi, C, Johansson, C, Krojer, T, Tumber, A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Oppermann, U. | | Deposit date: | 2015-05-01 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty with S21056A
To be Published
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6SZG
 | | Acinetobacter baumannii undecaprenyl pyrophosphate synthase (AB-UppS) in complex with GR839 and GSK513 | | Descriptor: | (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone, 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid, CALCIUM ION, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-10-02 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr.,Sect.F, 76, 2020
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6HG2
 | | Hybrid dihydroorotase domain of human CAD with E. coli flexible loop, bound to fluoroorotate | | Descriptor: | 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... | | Authors: | Ramon-Maiques, S, Del Cano-Ochoa, F. | | Deposit date: | 2018-08-22 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD.
J. Biol. Chem., 293, 2018
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5H2O
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 250 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
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6HQB
 | | Monomeric cyanobacterial photosystem I | | Descriptor: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3'R)-3'-hydroxy-beta,beta-caroten-4-one, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Netzer-El, S.Y, Nelson, N, Caspy, I. | | Deposit date: | 2018-09-24 | | Release date: | 2019-01-16 | | Last modified: | 2019-01-30 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Crystal Structure of Photosystem I Monomer From Synechocystis PCC 6803.
Front Plant Sci, 9, 2018
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8I58
 | | Uroporphyrin I (UPI)-bound CfbA | | Descriptor: | 3-[(1Z,9Z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid, Sirohydrochlorin cobaltochelatase | | Authors: | Ogawa, S, Fujishiro, T. | | Deposit date: | 2023-01-24 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Substrate selectivity of CfbA
To be published
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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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6TDE
 | | Tubulin-inhibitor complex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.286 Å) | | Cite: | Discovery of dihydrofuranoallocolchicinoids - Highly potent antimitotic agents with low acute toxicity.
Eur.J.Med.Chem., 207, 2020
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