8H57
 
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) A193P Mutant in Complex with Inhibitor Nirmatrelvir | | 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 nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-12 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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2UZT
 | | PKA structures of AKT, indazole-pyridine inhibitors | | Descriptor: | (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Zhu, G.D, Gandhi, V.B, Gong, J, Thomas, S, Woods, K.W, Song, X, Li, T, Diebold, R.B, Luo, Y, Liu, X, Guan, R, Klinghofer, V, Johnson, E.F, Bouska, J, Olson, A, Marsh, K.C, Stoll, V.S, Mamo, M, Polakowski, J, Campbell, T.J, Penning, T.D, Li, Q, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2007-05-01 | | Release date: | 2007-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.
J.Med.Chem., 50, 2007
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6KIE
 | | Crystal structure of human leucyl-tRNA synthetase, Leu-AMS-bound form | | Descriptor: | 5'-O-(L-leucylsulfamoyl)adenosine, LEUCINE, Leucine--tRNA ligase, ... | | Authors: | Kim, S, Son, J, Kim, S, Hwang, K.Y. | | Deposit date: | 2019-07-18 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Leucine-sensing mechanism of leucyl-tRNA synthetase 1 for mTORC1 activation.
Cell Rep, 35, 2021
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8H51
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Nirmatrelvir | | 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 nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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1JAF
 | | CRYSTAL STRUCTURE OF CYTOCHROME C' FROM RHODOCYCLUS GELATINOSUS AT 2.5 ANGSTOMS RESOLUTION | | Descriptor: | CYTOCHROME C', PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Archer, M, Banci, L, Dikaya, E, Romao, M.J. | | Deposit date: | 1997-06-24 | | Release date: | 1998-01-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Cytochrome C' from Rhodocyclus Gelatinosus and Comparison with Other Cytochromes C'
J.Biol.Inorg.Chem., 2, 1997
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6KCF
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2UZU
 | | PKA structures of indazole-pyridine series of AKT inhibitors | | Descriptor: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Zhu, G.D, Gandhi, V.B, Gong, J, Thomas, S, Woods, K.W, Song, X, Li, T, Diebold, R.B, Luo, Y, Liu, X, Guan, R, Klinghofer, V, Johnson, E.F, Bouska, J, Olson, A, Marsh, K.C, Stoll, V.S, Mamo, M, Polakowski, J, Campbell, T.J, Penning, T.D, Li, Q, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2007-05-01 | | Release date: | 2007-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.
J.Med.Chem., 50, 2007
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8H5P
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Nirmatrelvir | | 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 nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-13 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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6KCX
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2UZV
 | | PKA structures of indazole-pyridine series of AKT inhibitors | | Descriptor: | (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA,, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Zhu, G.D, Gandhi, V.B, Gong, J, Thomas, S, Woods, K.W, Song, X, Li, T, Diebold, R.B, Luo, Y, Liu, X, Guan, R, Klinghofer, V, Johnson, E.F, Bouska, J, Olson, A, Marsh, K.C, Stoll, V.S, Mamo, M, Polakowski, J, Campbell, T.J, Penning, T.D, Li, Q, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2007-05-01 | | Release date: | 2007-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.
J.Med.Chem., 50, 2007
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8H6N
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) in complex with protease inhibitor Nirmatrelvir | | 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, 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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2UYI
 | | Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 33 | | Descriptor: | (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | | Authors: | Lee, T.T. | | Deposit date: | 2007-04-07 | | Release date: | 2007-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and Sar of Thiophene Containing Kinesin Spindle Protein (Ksp) Inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2UZW
 | | PKA structures of indazole-pyridine series of AKT inhibitors | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Zhu, G.D, Gandhi, V.B, Gong, J, Thomas, S, Woods, K.W, Song, X, Li, T, Diebold, R.B, Luo, Y, Liu, X, Guan, R, Klinghofer, V, Johnson, E.F, Bouska, J, Olson, A, Marsh, K.C, Stoll, V.S, Mamo, M, Polakowski, J, Campbell, T.J, Penning, T.D, Li, Q, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2007-05-01 | | Release date: | 2007-06-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.
J.Med.Chem., 50, 2007
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6KJF
 | | lovastatin esterase PcEST in complex with simvastatin | | Descriptor: | Pc15g00720 protein, Simvastatin acid, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM | | Authors: | Liang, Y.J, Lu, X.F. | | Deposit date: | 2019-07-22 | | Release date: | 2019-12-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the catalytic mechanism of lovastatin hydrolase
J.Biol.Chem., 2019
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8H82
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) in complex with protease inhibitor Nirmatrelvir | | 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 nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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6KJM
 | | Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis | | Descriptor: | ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... | | Authors: | Ramachandran, R, Shukla, A, Afsar, M. | | Deposit date: | 2019-07-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A.
J.Struct.Biol., 213, 2021
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2VC0
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6KJT
 | | Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors | | Descriptor: | Putative beta-lactamase, SUCCINIC ACID | | Authors: | Xiao, F, Dong, S, Feng, Y, Li, W. | | Deposit date: | 2019-07-23 | | Release date: | 2020-07-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | Structural Basis of Specificity for Carboxyl-Terminated Acyl Donors in a Bacterial Acyltransferase.
J.Am.Chem.Soc., 142, 2020
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6KKH
 | | Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase, MAGNESIUM ION, ... | | Authors: | Tang, W.R, Wang, Z.G, Zhang, C.Y, Wang, C. | | Deposit date: | 2019-07-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii.
Biochem.Biophys.Res.Commun., 518, 2019
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2V83
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8H4Y
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) F140L Mutant in Complex with Inhibitor Nirmatrelvir | | 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 nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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2V05
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2V04
 | | CRYSTAL STRUCTURE OF CHOLINE BINDING PROTEIN F FROM STREPTOCOCCUS PNEUMONIAE | | Descriptor: | CHOLINE BINDING PROTEIN F, CHOLINE ION | | Authors: | Hermoso, J, Molina, R, Kahn, R, Stelter, M. | | Deposit date: | 2007-05-08 | | Release date: | 2008-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Cbpf, a Bifunctional Choline-Binding Protein and Autolysis Regulator from Streptococcus Pneumoniae.
Embo Rep., 10, 2009
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8H2V
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8H5J
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