7TE0
 
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332 | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-01-03 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir.
J.Med.Chem., 65, 2022
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4CTC
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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3OE0
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15 | | Descriptor: | C-X-C chemokine receptor type 4, Lysozyme Chimera, Polyphemusin analog, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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3OE9
 | | Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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7F3P
 | | Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent isopropanol dehydrogenase, ZINC ION | | Authors: | Han, X, Bi, Y, Wei, H.L, Gao, J, Li, Q, Qu, G, Sun, Z.T, Liu, W.D. | | Deposit date: | 2021-06-16 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unlocking the Stereoselectivity and Substrate Acceptance of Enzymes: Proline-Induced Loop Engineering Test.
Angew.Chem.Int.Ed.Engl., 61, 2022
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4CTB
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CLJ
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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7TUU
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5XO6
 | | Crystal structure of a novel ZEN lactonase mutant | | Descriptor: | PENTAETHYLENE GLYCOL, lactonase for protein | | Authors: | Zheng, Y.Y, Liu, W.T, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2017-05-27 | | Release date: | 2018-05-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity
Acs Catalysis, 8, 2018
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4CCU
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | | Descriptor: | 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-28 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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3OE6
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, ... | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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5UVJ
 | | Serial Millisecond Crystallography of Membrane and Soluble Protein Micro-crystals using Synchrotron Radiation | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Martin-Garcia, J.M, Conrad, C.E, Nelson, G, Stander, N, Zatsepin, N.A, Zook, J, Zhu, L, Geiger, J, Chun, E, Kissick, D, Hilgart, M.C, Ogata, C, Ishchenko, A, Nagaratnam, N, Roy-Chowdhury, S, Coe, J, Subramanian, G, Schaffer, A, James, D, Ketawala, G, Venugopalan, N, Xu, S, Corcoran, S, Ferguson, D, Weierstall, U, Spence, J.C.H, Cherezov, V, Fromme, P, Fischetti, R.F, Liu, W. | | Deposit date: | 2017-02-20 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Serial millisecond crystallography of membrane and soluble protein microcrystals using synchrotron radiation.
IUCrJ, 4, 2017
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3OE8
 | | Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | | Descriptor: | (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate, C-X-C chemokine receptor type 4, Lysozyme Chimera | | Authors: | Wu, B, Mol, C.D, Han, G.W, Katritch, V, Chien, E.Y.T, Liu, W, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | Deposit date: | 2010-08-12 | | Release date: | 2010-10-27 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Science, 330, 2010
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5XWZ
 | | Crystal structure of a lactonase from Cladophialophora bantiana | | Descriptor: | GLYCEROL, MALONATE ION, SODIUM ION, ... | | Authors: | Zheng, Y.Y, Liu, W.T, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2017-06-30 | | Release date: | 2018-05-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Characterization and crystal structure of a novel zearalenone hydrolase from Cladophialophora bantiana
Acta Crystallogr F Struct Biol Commun, 73, 2017
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7UU6
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7UU8
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7UUC
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UU7
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7UUB
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUA
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase nsp5, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UU9
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7UUE
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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7UUD
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2022-04-28 | | Release date: | 2023-01-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
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4CCB
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine | | Descriptor: | 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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4CD0
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | | Deposit date: | 2013-10-29 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
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