6WU8
 
 | | Structure of human SHP2 in complex with inhibitor IACS-13909 | | Descriptor: | 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Joseph, S, Rodenberger, A. | | Deposit date: | 2020-05-04 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosteric SHP2 Inhibitor, IACS-13909, Overcomes EGFR-Dependent and EGFR-Independent Resistance Mechanisms toward Osimertinib.
Cancer Res., 80, 2020
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7MK2
 | | CryoEM Structure of NPR1 | | Descriptor: | Regulatory protein NPR1, ZINC ION | | Authors: | Kumar, S, Zhou, Y, Dillard, L, Borgnia, M, Bartesaghi, A, Zhou, P. | | Deposit date: | 2021-04-21 | | Release date: | 2022-03-16 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis of NPR1 in activating plant immunity.
Nature, 605, 2022
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7OQA
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7OQ9
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7OPW
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7OQ7
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7OQW
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7OQS
 | | Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ177 | | Descriptor: | 14-3-3 protein sigma, 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide, Amot-p130 phosphopeptide (pS175), ... | | Authors: | Centorrino, F, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQU
 | | Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ180 | | Descriptor: | (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide, 14-3-3 protein sigma, Amot-p130 phosphopeptide (pS175), ... | | Authors: | Centorrino, F, Ottmann, C. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A crystallography-based study of fragment extensions
into the 14-3-3 binding groove
To Be Published
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7OQJ
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7OQ8
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7OQG
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1I51
 | | CRYSTAL STRUCTURE OF CASPASE-7 COMPLEXED WITH XIAP | | Descriptor: | CASPASE-7 SUBUNIT P11, CASPASE-7 SUBUNIT P20, X-LINKED INHIBITOR OF APOPTOSIS PROTEIN | | Authors: | Chai, J, Shi, Y. | | Deposit date: | 2001-02-23 | | Release date: | 2002-02-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis of caspase-7 inhibition by XIAP.
Cell(Cambridge,Mass.), 104, 2001
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4XT9
 | | RORgamma (263-509) complexed with GSK2435341A and SRC2 | | Descriptor: | LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ... | | Authors: | Wang, Y, Ma, Y. | | Deposit date: | 2015-01-23 | | Release date: | 2015-08-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent ROR gamma t inverse agonists
Bioorg.Med.Chem., 23, 2015
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5K0M
 | | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | | Descriptor: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED | | Authors: | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
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3NSN
 | | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with TMG-chitotriomycin | | Descriptor: | 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetylglucosaminidase | | Authors: | Zhang, H, Liu, T, Liu, F, Yang, Q, Shen, X. | | Deposit date: | 2010-07-02 | | Release date: | 2010-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Determinants of an Insect {beta}-N-Acetyl-D-hexosaminidase Specialized as a Chitinolytic Enzyme
J.Biol.Chem., 286, 2011
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3NSM
 | | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 from Ostrinia furnacalis | | Descriptor: | N-acetylglucosaminidase | | Authors: | Zhang, H, Liu, T, Liu, F, Yang, Q, Shen, X. | | Deposit date: | 2010-07-02 | | Release date: | 2010-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Determinants of an Insect {beta}-N-Acetyl-D-hexosaminidase Specialized as a Chitinolytic Enzyme
J.Biol.Chem., 286, 2011
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5EOL
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8JQJ
 | | Crystal structure of carbonyl reductase SSCR mutant 1 from Sporobolomyces Salmonicolor | | Descriptor: | Aldehyde reductase 2 | | Authors: | Zhang, H.L, Li, Q, Liu, W.D, Chen, X, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2023-06-14 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Engineering a Carbonyl Reductase to Simultaneously Increase Activity Toward Bulky Ketone and Isopropanol for Dynamic Kinetic Asymmetric Reduction via Enzymatic Hydrogen Transfer
Acs Catalysis, 13, 2023
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8JQK
 | | Crystal structure of a carbonyl reductase SSCR mutant from Sporobolomyces Salmonicolor | | Descriptor: | Aldehyde reductase 2 | | Authors: | Zhang, H.L, Li, Q, Liu, W.D, Chen, X, Wu, Q.Q, Zhu, D.M. | | Deposit date: | 2023-06-14 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Engineering a Carbonyl Reductase to Simultaneously Increase Activity Toward Bulky Ketone and Isopropanol for Dynamic Kinetic Asymmetric Reduction via Enzymatic Hydrogen Transfer
Acs Catalysis, 13, 2023
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7R7I
 | | Structure of human SHP2 in complex with compound 27 | | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R75
 | | Structure of human SHP2 in complex with compound 16 | | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7D
 | | Structure of human SHP2 in complex with compound 22 | | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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7R7L
 | | Structure of human SHP2 in complex with compound 30 | | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Leonard, P.G, Cross, J. | | Deposit date: | 2021-06-24 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.
J.Med.Chem., 64, 2021
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6NM3
 | | NMR structure of WW295 | | Descriptor: | WW295 peptide | | Authors: | Wang, G, Zarena, D. | | Deposit date: | 2019-01-10 | | Release date: | 2020-07-15 | | Last modified: | 2020-09-09 | | Method: | SOLUTION NMR | | Cite: | Two distinct amphipathic peptide antibiotics with systemic efficacy.
Proc.Natl.Acad.Sci.USA, 117, 2020
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