6JSF
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![BU of 6jsf by Molmil](/molmil-images/mine/6jsf) | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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4L7J
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![BU of 4l7j by Molmil](/molmil-images/mine/4l7j) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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8CTS
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![BU of 8cts by Molmil](/molmil-images/mine/8cts) | Room temperature crystal structure of a K+ selective NaK mutant (NaK2K) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-06-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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8CTU
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![BU of 8ctu by Molmil](/molmil-images/mine/8ctu) | Crystal structure of a K+ selective NaK mutant (NaK2K) at Room temperature | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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8D78
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![BU of 8d78 by Molmil](/molmil-images/mine/8d78) | |
6JRF
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![BU of 6jrf by Molmil](/molmil-images/mine/6jrf) | Crystal structure of ZmMoc1-Holliday junction Complex in the presence of Calcium | Descriptor: | CALCIUM ION, DNA (33-MER), Monokaryotic chloroplast 1, ... | Authors: | Lin, Z, Lin, H, Zhang, D, Yuan, C. | Deposit date: | 2019-04-03 | Release date: | 2019-10-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Structural basis of sequence-specific Holliday junction cleavage by MOC1. Nat.Chem.Biol., 15, 2019
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6JRL
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![BU of 6jrl by Molmil](/molmil-images/mine/6jrl) | Crystal structure of Drosophila alpha methyldopa-resistant protein/3,4-dihydroxyphenylacetaldehyde synthase | Descriptor: | 3,4-dihydroxyphenylacetaldehyde synthase | Authors: | Wei, S, Vavrick, C.J, Guan, H, Liao, C, Robinson, H, Liang, J, Wang, D, Han, Q, Li, J. | Deposit date: | 2019-04-04 | Release date: | 2019-04-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the bifunctional mechanism of Drosophila alpha methyldopa-resistant protein/3,4-dihydroxyphenylacetaldehyde synthase To Be Published
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8D79
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![BU of 8d79 by Molmil](/molmil-images/mine/8d79) | Crystal structure of a four-tetrad, parallel, and Na+ stabilized Tetrahymena thermophila telomeric G-quadruplex in complex with N-methyl mesoporphyrin IX | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*T)-3'), N-METHYLMESOPORPHYRIN, ... | Authors: | Chen, E.V, Beseiso, D, Yatsunyk, L.A. | Deposit date: | 2022-06-07 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Biophysical and structural characterization of telomeric G-quadruplexes from Tetrahymena thermophila in complex with N-Methyl Mesoporphyrin IX To Be Published
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8DE3
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![BU of 8de3 by Molmil](/molmil-images/mine/8de3) | |
1ICF
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![BU of 1icf by Molmil](/molmil-images/mine/1icf) | CRYSTAL STRUCTURE OF MHC CLASS II ASSOCIATED P41 II FRAGMENT IN COMPLEX WITH CATHEPSIN L | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (CATHEPSIN L: HEAVY CHAIN), PROTEIN (CATHEPSIN L: LIGHT CHAIN), ... | Authors: | Guncar, G, Pungercic, G, Klemencic, I, Turk, V, Turk, D. | Deposit date: | 1999-01-07 | Release date: | 2000-01-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of MHC class II-associated p41 Ii fragment bound to cathepsin L reveals the structural basis for differentiation between cathepsins L and S. EMBO J., 18, 1999
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7QT8
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![BU of 7qt8 by Molmil](/molmil-images/mine/7qt8) | Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957 | Descriptor: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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7QT9
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![BU of 7qt9 by Molmil](/molmil-images/mine/7qt9) | Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584 | Descriptor: | DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, Non-structural protein 6 | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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6JT3
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![BU of 6jt3 by Molmil](/molmil-images/mine/6jt3) | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tadano, G, Komano, K, Yoshida, S, Suzuki, S, Nakahara, K, Fuchino, K, Fujimoto, K, Matsuoka, E, Yamamoto, T, Asada, N, Ito, H, Sakaguchi, G, Kanegawa, N, Kido, Y, Ando, S, Fukushima, T, Teisman, A, Urmaliya, V, Dhuyvetter, D, Borghys, H, Bergh, A.V.D, Austin, N, Gijsen, H.J.M, Yamano, Y, Iso, Y, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-10-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of an Extremely Potent Thiazine-Based beta-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose. J.Med.Chem., 62, 2019
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4L7H
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![BU of 4l7h by Molmil](/molmil-images/mine/4l7h) | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | Deposit date: | 2013-06-13 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1) Tetrahedron Lett., 2013
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7QT6
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![BU of 7qt6 by Molmil](/molmil-images/mine/7qt6) | Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 | Descriptor: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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8CU1
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![BU of 8cu1 by Molmil](/molmil-images/mine/8cu1) | Structure of a K+ selective NaK mutant (NaK2K, Laue diffraction) in the presence of an electric field of ~0.8MV/cm along the crystallographic z axis, 500ns, with eightfold extrapolation of structure factor differences | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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8CU3
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![BU of 8cu3 by Molmil](/molmil-images/mine/8cu3) | Structure of a K+ selective NaK mutant (NaK2K, Laue diffraction) in the presence of an electric field of ~0.8MV/cm along the crystallographic z axis, 200ns, with eightfold extrapolation of structure factor differences | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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7QT5
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![BU of 7qt5 by Molmil](/molmil-images/mine/7qt5) | Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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1I36
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![BU of 1i36 by Molmil](/molmil-images/mine/1i36) | Structure of Conserved Protein MTH1747 of Unknown Function Reveals Structural Similarity with 3-Hydroxyacid Dehydrogenases | Descriptor: | CONSERVED HYPOTHETICAL PROTEIN MTH1747, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Korolev, S.V, Dementieva, I.S, Christendat, D, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2001-02-13 | Release date: | 2002-05-15 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | STRUCTURAL SIMILARITIES OF MTH1747 HYPOTHETICAL PROTEIN FROM METHANOBACTERIUM THERMOAUTOTROPHICUM WITH 3-HYDROXYACID DEHYDROGENASES to be published
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7QT7
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![BU of 7qt7 by Molmil](/molmil-images/mine/7qt7) | Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520 | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol, 78, 2022
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6HEM
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![BU of 6hem by Molmil](/molmil-images/mine/6hem) | |
1IBH
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![BU of 1ibh by Molmil](/molmil-images/mine/1ibh) | X-RAY 3D STRUCTURE OF P.LEIOGNATHI CU,ZN SOD MUTANT M41I | Descriptor: | COPPER (II) ION, CU,ZN SUPEROXIDE DISMUTASE, ZINC ION | Authors: | Stroppolo, M.E, Pesce, A, D'Orazio, M, O'Neill, P, Bordo, D, Rosano, C, Milani, M, Battistoni, A, Bolognesi, M, Desideri, A. | Deposit date: | 2001-03-28 | Release date: | 2001-05-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Single mutations at the subunit interface modulate copper reactivity in Photobacterium leiognathi Cu,Zn superoxide dismutase. J.Mol.Biol., 308, 2001
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6HES
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![BU of 6hes by Molmil](/molmil-images/mine/6hes) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT050 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.128 Å) | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity To Be Published
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8CU4
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![BU of 8cu4 by Molmil](/molmil-images/mine/8cu4) | Structure of a K+ selective NaK mutant (NaK2K, Laue diffraction) in the presence of an electric field of ~0.8MV/cm along the crystallographic z axis, 1us, with eightfold extrapolation of structure factor differences | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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8CU2
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![BU of 8cu2 by Molmil](/molmil-images/mine/8cu2) | Structure of a K+ selective NaK mutant (NaK2K, Laue diffraction) in the presence of an electric field of ~0.8MV/cm along the crystallographic z axis, 100ns, with eightfold extrapolation of structure factor differences | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, Potassium channel protein, ... | Authors: | Lee, B, White, K.I, Socolich, M.A, Klureza, M.A, Henning, R, Srajer, V, Ranganathan, R, Hekstra, D. | Deposit date: | 2022-05-16 | Release date: | 2023-07-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Direct visualization of electric field-stimulated ion conduction in a potassium channel To Be Published
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