8WTJ
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![BU of 8wtj by Molmil](/molmil-images/mine/8wtj) | XBB.1.5.70 spike protein in complex with ACE2 | Descriptor: | Processed angiotensin-converting enzyme 2, Spike glycoprotein | Authors: | Feng, L.L, Feng, L.L. | Deposit date: | 2023-10-18 | Release date: | 2023-12-13 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.64 Å) | Cite: | Convergent evolution of SARS-CoV-2 XBB lineages on receptor-binding domain 455-456 synergistically enhances antibody evasion and ACE2 binding. Plos Pathog., 19, 2023
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8WTD
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![BU of 8wtd by Molmil](/molmil-images/mine/8wtd) | XBB.1.5.10 RBD in complex with ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike protein S2' | Authors: | Feng, L.L, Feng, L.L. | Deposit date: | 2023-10-18 | Release date: | 2023-12-13 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.06 Å) | Cite: | Convergent evolution of SARS-CoV-2 XBB lineages on receptor-binding domain 455-456 synergistically enhances antibody evasion and ACE2 binding. Plos Pathog., 19, 2023
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7D7F
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![BU of 7d7f by Molmil](/molmil-images/mine/7d7f) | Structure of PKD1L3-CTD/PKD2L1 in calcium-bound state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Polycystic kidney disease 2-like 1 protein, ... | Authors: | Su, Q, Shi, Y.G. | Deposit date: | 2020-10-03 | Release date: | 2021-09-01 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis for Ca 2+ activation of the heteromeric PKD1L3/PKD2L1 channel. Nat Commun, 12, 2021
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3N6L
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![BU of 3n6l by Molmil](/molmil-images/mine/3n6l) | The crystal structure of RNA-dependent RNA polymerase of EV71 virus | Descriptor: | NICKEL (II) ION, RNA-dependent RNA polymerase | Authors: | Wu, Y, Rao, Z.H. | Deposit date: | 2010-05-26 | Release date: | 2011-06-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of EV71 RNA-dependent RNA polymerase in complex with substrate and analogue provide a drug target against the hand-foot-and-mouth disease pandemic in China. Protein Cell, 1, 2010
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8SUX
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![BU of 8sux by Molmil](/molmil-images/mine/8sux) | Structure of E. coli PtuA hexamer | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA | Authors: | Shen, Z.F, Yang, X.Y, Fu, T.M. | Deposit date: | 2023-05-13 | Release date: | 2024-01-10 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense. Nat.Struct.Mol.Biol., 31, 2024
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5LMZ
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![BU of 5lmz by Molmil](/molmil-images/mine/5lmz) | Fluorinase from Streptomyces sp. MA37 | Descriptor: | 1-DEAZA-ADENOSINE, CHLORIDE ION, Fluorinase, ... | Authors: | Mann, G, O'Hagan, D, Naismith, J.H, Bandaranayaka, N. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Identification of fluorinases from Streptomyces sp MA37, Norcardia brasiliensis, and Actinoplanes sp N902-109 by genome mining. Chembiochem, 15, 2014
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6WBW
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![BU of 6wbw by Molmil](/molmil-images/mine/6wbw) | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2020-03-27 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6WBZ
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![BU of 6wbz by Molmil](/molmil-images/mine/6wbz) | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Klein, D.J, Yu, W. | Deposit date: | 2020-03-28 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg.Med.Chem.Lett., 30, 2020
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6FCF
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![BU of 6fcf by Molmil](/molmil-images/mine/6fcf) | CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | Descriptor: | 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Read, J.A, Breed, J. | Deposit date: | 2017-12-20 | Release date: | 2018-01-17 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem., 61, 2018
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6FC8
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![BU of 6fc8 by Molmil](/molmil-images/mine/6fc8) | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Read, J.A, Breed, J. | Deposit date: | 2017-12-20 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem., 61, 2018
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6FCK
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![BU of 6fck by Molmil](/molmil-images/mine/6fck) | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Read, J.A, Breed, J. | Deposit date: | 2017-12-20 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J. Med. Chem., 61, 2018
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3DJN
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![BU of 3djn by Molmil](/molmil-images/mine/3djn) | Crystal structure of mouse TIS21 | Descriptor: | Protein BTG2 | Authors: | Yang, X, Morita, M, Wang, H, Suzuki, T, Bartlam, M, Yamamoto, T. | Deposit date: | 2008-06-24 | Release date: | 2008-11-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of human BTG2 and mouse TIS21 involved in suppression of CAF1 deadenylase activity Nucleic Acids Res., 36, 2008
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3DJU
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![BU of 3dju by Molmil](/molmil-images/mine/3dju) | Crystal structure of human BTG2 | Descriptor: | Protein BTG2 | Authors: | Yang, X, Morita, M, Wang, H, Suzuki, T, Bartlam, M, Yamamoto, T. | Deposit date: | 2008-06-24 | Release date: | 2008-11-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Crystal structures of human BTG2 and mouse TIS21 involved in suppression of CAF1 deadenylase activity Nucleic Acids Res., 36, 2008
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3HC8
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![BU of 3hc8 by Molmil](/molmil-images/mine/3hc8) | Investigation of Aminopyridiopyrazinones as PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. | Descriptor: | 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Hughes, R.O, Stallings, W.C, Cubbage, J.W, Williams, J.M. | Deposit date: | 2009-05-05 | Release date: | 2009-07-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system. Bioorg.Med.Chem.Lett., 19, 2009
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3HDB
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![BU of 3hdb by Molmil](/molmil-images/mine/3hdb) | Crystal structure of AaHIV, A metalloproteinase from venom of Agkistrodon Acutus | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AAHIV, CALCIUM ION, ... | Authors: | Zhu, Z.Q, Niu, L.W, Teng, M.K. | Deposit date: | 2009-05-07 | Release date: | 2009-08-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural basis of the autolysis of AaHIV suggests a novel target recognizing model for ADAM/reprolysin family proteins Biochem.Biophys.Res.Commun., 386, 2009
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7END
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![BU of 7end by Molmil](/molmil-images/mine/7end) | |
7EN9
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![BU of 7en9 by Molmil](/molmil-images/mine/7en9) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | Descriptor: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7EN8
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![BU of 7en8 by Molmil](/molmil-images/mine/7en8) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | Descriptor: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7ENE
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![BU of 7ene by Molmil](/molmil-images/mine/7ene) | |
6VJT
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![BU of 6vjt by Molmil](/molmil-images/mine/6vjt) | |
6X3P
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![BU of 6x3p by Molmil](/molmil-images/mine/6x3p) | Co-structure of BTK kinase domain with L-005298385 inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3N
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![BU of 6x3n by Molmil](/molmil-images/mine/6x3n) | Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
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![BU of 6x3o by Molmil](/molmil-images/mine/6x3o) | Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
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8I2J
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![BU of 8i2j by Molmil](/molmil-images/mine/8i2j) | |
8I27
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![BU of 8i27 by Molmil](/molmil-images/mine/8i27) | |