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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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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8H5F
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L167F 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: | 2022-10-13 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H7W
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) 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: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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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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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: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H3K
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ... | | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | | Deposit date: | 2022-10-08 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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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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7YKV
 | | The structure of archaeal nuclease RecJ2 from Methanocaldococcus jannaschii | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate, ... | | Authors: | Wang, W.W, Liu, X.P. | | Deposit date: | 2022-07-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | The structure of archaeal nuclease RecJ2 from Methanocaldococcus jannaschii
To Be Published
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7YOR
 | | Recj2 and dCMP complex from Methanocaldococcus jannaschii | | Descriptor: | 1,2-ETHANEDIOL, [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate, archaeal nuclease RecJ2 | | Authors: | Wang, W.W, Liu, X.P. | | Deposit date: | 2022-08-02 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The structure of nuclease RecJ2 from Methanocaldococcus jannaschii
To Be Published
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5HXD
 | | Crystal structure of murein-tripeptide amidase MpaA from Escherichia coli O157 | | Descriptor: | CACODYLATE ION, Protein MpaA, ZINC ION | | Authors: | Ma, Y, Bai, G, Zhang, X, Zhao, J, Yuan, Z, Kang, X, Li, Z, Mu, S, Liu, X. | | Deposit date: | 2016-01-30 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Murein-Tripeptide Amidase MpaA from Escherichia coli O157 at 2.6 angstrom Resolution
Protein Pept.Lett., 24, 2017
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3OD5
 | | Crystal structure of active caspase-6 bound with Ac-VEID-CHO | | Descriptor: | CACODYLATE ION, Caspase-6, peptide aldehyde inhibitor AC-VEID-CHO | | Authors: | Wang, X.-J, Liu, X, Wang, K.-T, Cao, Q, Su, X.-D. | | Deposit date: | 2010-08-11 | | Release date: | 2010-10-27 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of human caspase 6 reveal a new mechanism for intramolecular cleavage self-activation
Embo Rep., 11, 2010
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7F05
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6CAD
 | | Crystal structure of RAF kinase domain bound to the inhibitor 2a | | Descriptor: | 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Serine/threonine-protein kinase B-raf | | Authors: | Maisonneuve, P, Kurinov, I, Assadieskandar, A, Yu, C, Liu, X, Chen, Y.-C, Prakash, G.K.S, Zhang, C, SIcheri, F. | | Deposit date: | 2018-01-30 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Effects of rigidity on the selectivity of protein kinase inhibitors.
Eur J Med Chem, 146, 2018
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4F5E
 | | Crystal structure of ERIS/STING | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Transmembrane protein 173 | | Authors: | Huang, Y.H, Liu, X.Y, Su, X.D. | | Deposit date: | 2012-05-13 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | The structural basis for the sensing and binding of cyclic di-GMP by STING
Nat.Struct.Mol.Biol., 19, 2012
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8Q4L
 | | GBP1 bound by 14-3-3sigma | | Descriptor: | 14-3-3 protein sigma, Guanylate-binding protein 1 | | Authors: | Pfleiderer, M.M, Liu, X, Fisch, D, Anastasakou, E, Frickel, E.M, Galej, W.P. | | Deposit date: | 2023-08-07 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-18 | | Method: | ELECTRON MICROSCOPY (5.12 Å) | | Cite: | PIM1 controls GBP1 activity to limit self-damage and to guard against pathogen infection.
Science, 382, 2023
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7JXG
 | | Structural model for Fe-containing human acireductone dioxygenase | | Descriptor: | 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase, FE (II) ION | | Authors: | Pochapsky, T.C, Liu, X, Deshpande, A, Ringe, D, Garber, A, Ryan, J. | | Deposit date: | 2020-08-27 | | Release date: | 2020-11-18 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | A Model for the Solution Structure of Human Fe(II)-Bound Acireductone Dioxygenase and Interactions with the Regulatory Domain of Matrix Metalloproteinase I (MMP-I).
Biochemistry, 59, 2020
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7BZH
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7Y0F
 | | Crystal structure of TMPRSS2 in complex with UK-371804 | | Descriptor: | 2-[(1-carbamimidamido-4-chloranyl-isoquinolin-7-yl)sulfonylamino]-2-methyl-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-06-04 | | Release date: | 2023-12-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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7Y0E
 | | Crystal structure of TMPRSS2 in complex with Camostat | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | | Authors: | Wang, H, Duan, Y, Liu, X, Sun, L, Yang, H. | | Deposit date: | 2022-06-04 | | Release date: | 2023-12-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry.
Nat Commun, 14, 2023
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3NR2
 | | Crystal structure of Caspase-6 zymogen | | Descriptor: | Caspase-6 | | Authors: | Su, X.-D, Wang, X.-J, Liu, X, Mi, W, Wang, K.-T. | | Deposit date: | 2010-06-30 | | Release date: | 2010-10-27 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structures of human caspase 6 reveal a new mechanism for intramolecular cleavage self-activation
Embo Rep., 11, 2010
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6M03
 | | The crystal structure of COVID-19 main protease in apo form | | Descriptor: | 3C-like proteinase | | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-02-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
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2F7Z
 | | Protein Kinase A bound to (R)-1-(1H-Indol-3-ylmethyl)-2-(2-pyridin-4-yl-[1,7]naphtyridin-5-yloxy)-ehylamine | | Descriptor: | (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Woods, K.W, Thomas, S, Zhu, G.D, Packard, G, Fisher, J, Li, T, Gong, J, Dinges, J, Song, X, Abrams, J, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Des Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer.
Bioorg.Med.Chem.Lett., 16, 2006
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8JH5
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2F7X
 | | Protein Kinase A bound to (S)-2-(1H-Indol-3-yl)-1-[5-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yloxymethyl]-ethylamine | | Descriptor: | (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE, PKI, inhibitory peptide, ... | | Authors: | Li, Q, Li, T, Zhu, G.D, Gong, J, Claibone, A, Dalton, C, Luo, Y, Johnson, E.F, Shi, Y, Liu, X, Klinghofer, V, Bauch, J.L, Marsh, K.C, Bouska, J.J, Arries, S, De Jong, R, Oltersdorf, T, Stoll, V.S, Jakob, C.G, Rosenberg, S.H, Giranda, V.L. | | Deposit date: | 2005-12-01 | | Release date: | 2006-06-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of trans-3,4'-bispyridinylethylenes as potent and novel inhibitors of protein kinase B (PKB/Akt) for the treatment of cancer: Synthesis and biological evaluation.
Bioorg.Med.Chem.Lett., 16, 2006
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