7M2F
 
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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4AGP
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176 | | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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7XME
 | | Structure of Influenza A virus polymerase basic protein 2 (PB2) with an azazindole derivative | | Descriptor: | (2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid, IODIDE ION, Polymerase basic protein 2 | | Authors: | Zhang, Z. | | Deposit date: | 2022-04-25 | | Release date: | 2023-05-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.521 Å) | | Cite: | Discovery of a novel azaindole derivatives targeting the influenza PB2 cap binding region
To Be Published
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7XOZ
 | | Crystal structure of RPPT-TIR | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase | | Authors: | Song, W, Jia, A, Huang, S, Chai, J. | | Deposit date: | 2022-05-02 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | TIR-catalyzed ADP-ribosylation reactions produce signaling molecules for plant immunity.
Science, 377, 2022
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4BCG
 | | Structure of CDK9 in complex with cyclin T and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-DEPENDENT KINASE 9, CYCLIN-T1, ... | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-04-17 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (3.085 Å) | | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities.
J.Med.Chem., 56, 2013
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6KYW
 | | S8-mSRK-S8-SP11 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor protein kinase SRK8, S locus protein 11 | | Authors: | Murase, K, Hakoshima, T, Mori, T. | | Deposit date: | 2019-09-20 | | Release date: | 2020-09-16 | | Last modified: | 2020-10-21 | | Method: | X-RAY DIFFRACTION (2.60112739 Å) | | Cite: | Mechanism of self/nonself-discrimination in Brassica self-incompatibility.
Nat Commun, 11, 2020
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6KZ6
 | | Crystal structure of ASFV dUTPase | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, E165R, MAGNESIUM ION | | Authors: | Guo, Y, Chen, C, Li, G.B, Cao, L, Wang, C.W. | | Deposit date: | 2019-09-23 | | Release date: | 2019-11-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.187 Å) | | Cite: | Structural Insight into African Swine Fever Virus dUTPase Reveals a Novel Folding Pattern in the dUTPase Family.
J.Virol., 94, 2020
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8JO4
 | | Cryo-EM structure of a Legionella effector complexed with actin and ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | | Deposit date: | 2023-06-07 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.04 Å) | | Cite: | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling.
Nature, 631, 2024
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8JO3
 | | Cryo-EM structure of a Legionella effector complexed with actin and AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Zhou, X.T, Wang, X.F, Tan, J.X, Zhu, Y.Q. | | Deposit date: | 2023-06-07 | | Release date: | 2024-05-01 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.66 Å) | | Cite: | Legionella effector LnaB is a phosphoryl AMPylase that impairs phosphosignalling.
Nature, 631, 2024
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4AGN
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGO
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174 | | Descriptor: | CELLULAR TUMOR ANTIGEN P53, TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGQ
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196 | | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGL
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784 | | Descriptor: | 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGM
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4BCP
 | | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-04-17 | | Last modified: | 2013-08-07 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Substituted 4-(Thiazol-5-Yl)-2-(Phenylamino)Pyrimidines are Highly Active Cdk9 Inhibitors: Synthesis, X-Ray Crystal Structure, Sar and Anti-Cancer Activities.
J.Med.Chem., 56, 2013
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4H3J
 | | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-10-17 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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7O52
 | | CD22 d6-d7 in complex with Fab m971 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CD22 d6-d7 Ig domains, GLYCEROL, ... | | Authors: | Ereno-Orbea, J, Sicard, T, Julien, J.P. | | Deposit date: | 2021-04-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22.
J.Biol.Chem., 297, 2021
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7O4Y
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8Y89
 | | Structure of HCoV-HKU1C spike in the functionally anchored-3up conformation with 2TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Wang, H.F, Zhang, X, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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8Y88
 | | Structure of HCoV-HKU1C spike in the functionally anchored-2up conformation with 2TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Zhang, X, Wang, H.F, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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8Y7X
 | | Structure of HCoV-HKU1A spike in the functionally anchored-3up conformation with 3TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Zhang, X, Wang, H.F, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-05 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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8Y87
 | | Structure of HCoV-HKU1C spike in the functionally anchored-1up conformation with 1TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Zhang, X, Wang, H.F, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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8Y8B
 | | Local structure of HCoV-HKU1C spike in complex with TMPRSS2 and glycan | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Wang, H.F, Zhang, X, Lu, Y.C, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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4HA5
 | | Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-25 | | Release date: | 2012-10-17 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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8Y8A
 | | Structure of HCoV-HKU1C spike in the functionally anchored-3up conformation with 3TMPRSS2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Lu, Y.C, Zhang, X, Wang, H.F, Liu, X.C, Sun, L, Yang, H.T. | | Deposit date: | 2024-02-06 | | Release date: | 2024-07-17 | | Last modified: | 2024-08-28 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | TMPRSS2 and glycan receptors synergistically facilitate coronavirus entry.
Cell, 187, 2024
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