5VPM
 
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5VRP
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6UJH
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5V8V
 | | Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate | | Authors: | Concha, N, Zhao, B. | | Deposit date: | 2017-03-22 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.
Bioorg. Med. Chem. Lett., 27, 2017
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6UJL
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6UJJ
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6UHY
 | | WDR5 in complex with Myc site fragment inhibitor | | Descriptor: | 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid, WDR5 | | Authors: | Wang, F, Fesik, S.W. | | Deposit date: | 2019-09-29 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
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6UHZ
 | | WDR5 in complex with Myc site fragment inhibitor | | Descriptor: | 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid, WDR5 | | Authors: | Wang, F, Fesik, S.w. | | Deposit date: | 2019-09-29 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.258 Å) | | Cite: | Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 63, 2020
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8FXS
 | | Crystal structure of human pro-TGF-beta2 in complex with Nb9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody clone 9, Transforming growth factor beta-2 proprotein | | Authors: | Le, V.Q, Springer, T.A. | | Deposit date: | 2023-01-25 | | Release date: | 2023-06-21 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A specialized integrin-binding motif enables proTGF-beta 2 activation by integrin alpha V beta 6 but not alpha V beta 8.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8FXV
 | | Crystal structure of human proTGF-beta2 in complex with Nb18 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody clone 18, Transforming growth factor beta-2 proprotein | | Authors: | Le, V.Q, Springer, T.A. | | Deposit date: | 2023-01-25 | | Release date: | 2023-06-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A specialized integrin-binding motif enables proTGF-beta 2 activation by integrin alpha V beta 6 but not alpha V beta 8.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7JQ2
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JPY
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7JQ4
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ3
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ1
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JPZ
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ5
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase, 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, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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3N75
 | | X-ray Crystal Structure of the Escherichia coli Inducible Lysine Decarboxylase LdcI | | Descriptor: | GLYCEROL, GUANOSINE-5',3'-TETRAPHOSPHATE, HEXAETHYLENE GLYCOL, ... | | Authors: | Kanjee, U, Alexopoulos, E, Pai, E.F, Houry, W.A. | | Deposit date: | 2010-05-26 | | Release date: | 2011-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Linkage between the bacterial acid stress and stringent responses: the structure of the inducible lysine decarboxylase.
Embo J., 30, 2011
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3NBX
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1TCX
 | | HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386 | | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV PROTEASE | | Authors: | Hoog, S.S, Abdel-Meguid, S.S. | | Deposit date: | 1996-06-05 | | Release date: | 1996-12-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996
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1TCW
 | | SIV PROTEASE COMPLEXED WITH INHIBITOR SB203386 | | Descriptor: | (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, SIV PROTEASE | | Authors: | Hoog, S.S, Abdel-Meguid, S.S. | | Deposit date: | 1996-06-05 | | Release date: | 1996-12-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity.
Biochemistry, 35, 1996
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7U9Y
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5FFG
 | | Crystal structure of integrin alpha V beta 6 head | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dong, X, Springer, T.A. | | Deposit date: | 2015-12-18 | | Release date: | 2017-01-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Force interacts with macromolecular structure in activation of TGF-beta.
Nature, 542, 2017
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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