8RZY
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![BU of 8rzy by Molmil](/molmil-images/mine/8rzy) | A fragment-based inhibitor of SHP2 | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0H
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![BU of 8s0h by Molmil](/molmil-images/mine/8s0h) | A fragment-based inhibitor of SHP2 | Descriptor: | 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8RZW
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![BU of 8rzw by Molmil](/molmil-images/mine/8rzw) | A fragment-based inhibitor of SHP2 | Descriptor: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0J
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![BU of 8s0j by Molmil](/molmil-images/mine/8s0j) | A fragment-based inhibitor of SHP2 | Descriptor: | 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S06
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![BU of 8s06 by Molmil](/molmil-images/mine/8s06) | A fragment-based inhibitor of SHP2 | Descriptor: | 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0P
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![BU of 8s0p by Molmil](/molmil-images/mine/8s0p) | A fragment-based inhibitor of SHP2 | Descriptor: | 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S04
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![BU of 8s04 by Molmil](/molmil-images/mine/8s04) | A fragment-based inhibitor of SHP2 | Descriptor: | N-(1H-indol-7-yl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-13 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0K
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![BU of 8s0k by Molmil](/molmil-images/mine/8s0k) | A fragment-based inhibitor of SHP2 | Descriptor: | 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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8S0S
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![BU of 8s0s by Molmil](/molmil-images/mine/8s0s) | A fragment-based inhibitor of SHP2 | Descriptor: | (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Cleasby, A, Price, A. | Deposit date: | 2024-02-14 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2). J.Med.Chem., 67, 2024
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2YSZ
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![BU of 2ysz by Molmil](/molmil-images/mine/2ysz) | Solution structure of the chimera of the C-terminal PID domain of Fe65L and the C-terminal tail peptide of APP | Descriptor: | Amyloid beta A4 precursor protein-binding family B member 2 and Amyloid beta A4 protein | Authors: | Li, H, Koshiba, S, Watanabe, S, Harada, T, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-04-05 | Release date: | 2008-04-08 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structure of the C-terminal phosphotyrosine interaction domain of Fe65L1 complexed with the cytoplasmic tail of amyloid precursor protein reveals a novel peptide binding mode J.Biol.Chem., 283, 2008
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7YV1
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![BU of 7yv1 by Molmil](/molmil-images/mine/7yv1) | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ... | Authors: | Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A. | Deposit date: | 2022-08-18 | Release date: | 2023-07-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.454 Å) | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets. J.Am.Chem.Soc., 145, 2023
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7EVR
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![BU of 7evr by Molmil](/molmil-images/mine/7evr) | Crystal structure of hnRNP L RRM2 in complex with SETD2 | Descriptor: | Heterogeneous nuclear ribonucleoprotein L, SHI domain from Histone-lysine N-methyltransferase SETD2 | Authors: | Li, F.D, Wang, S.M. | Deposit date: | 2021-05-22 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing. Nat Commun, 12, 2021
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7EVS
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![BU of 7evs by Molmil](/molmil-images/mine/7evs) | Crystal structure of hnRNP LL RRM2 in complex with SETD2 | Descriptor: | Heterogeneous nuclear ribonucleoprotein L-like, SHI domain from Histone-lysine N-methyltransferase SETD2, SULFATE ION | Authors: | Li, F.D, Wang, S.M. | Deposit date: | 2021-05-22 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing. Nat Commun, 12, 2021
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8H3M
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![BU of 8h3m by Molmil](/molmil-images/mine/8h3m) | Conformation 1 of SARS-CoV-2 Omicron BA.1 Variant Spike protein complexed with MO1 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MO1 heavy chain, Spike glycoprotein | Authors: | Ishimaru, H, Nishimura, M, Sutandhio, S, Shigematsu, H, Kato, K, Hasegawa, N, Mori, Y. | Deposit date: | 2022-10-09 | Release date: | 2023-05-10 | Last modified: | 2023-08-02 | Method: | ELECTRON MICROSCOPY (2.48 Å) | Cite: | Identification and Analysis of Monoclonal Antibodies with Neutralizing Activity against Diverse SARS-CoV-2 Variants. J.Virol., 97, 2023
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8H3N
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![BU of 8h3n by Molmil](/molmil-images/mine/8h3n) | Conformation 2 of SARS-CoV-2 Omicron BA.1 Variant Spike protein complexed with MO1 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MO1 heavy-chain, MO1 light chain, ... | Authors: | Ishimaru, H, Nishimura, M, Sutandhio, S, Shigematsu, H, Kato, K, Hasegawa, N, Mori, Y. | Deposit date: | 2022-10-09 | Release date: | 2023-05-10 | Last modified: | 2023-08-02 | Method: | ELECTRON MICROSCOPY (2.73 Å) | Cite: | Identification and Analysis of Monoclonal Antibodies with Neutralizing Activity against Diverse SARS-CoV-2 Variants. J.Virol., 97, 2023
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7YUZ
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![BU of 7yuz by Molmil](/molmil-images/mine/7yuz) | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 | Descriptor: | AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ... | Authors: | Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T. | Deposit date: | 2022-08-18 | Release date: | 2023-07-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.878 Å) | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets. J.Am.Chem.Soc., 145, 2023
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2JRH
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![BU of 2jrh by Molmil](/molmil-images/mine/2jrh) | |
7XKC
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![BU of 7xkc by Molmil](/molmil-images/mine/7xkc) | Crystal structure of Daucus Carrot hypoglycemic peptide (DCHP) | Descriptor: | DCHP, SULFATE ION | Authors: | Guo, T, Ren, J.Q, Wang, L, Shi, Y.W, Feng, W. | Deposit date: | 2022-04-19 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Characterization of a thermostable, protease-tolerant inhibitor of alpha-glycosidase from carrot: A potential oral additive for treatment of diabetes. Int.J.Biol.Macromol., 209, 2022
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2KV8
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![BU of 2kv8 by Molmil](/molmil-images/mine/2kv8) | Solution structure ofRGS12 PDZ domain | Descriptor: | Regulator of G-protein signaling 12 | Authors: | Lu, G, Ji, P, Huang, H. | Deposit date: | 2010-03-10 | Release date: | 2011-03-02 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Determining the Molecular Basis for the pH-dependent
Interaction between the PDZ of Human RGS12 and MEK2 To be Published
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2LQ6
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![BU of 2lq6 by Molmil](/molmil-images/mine/2lq6) | Solution structure of BRD1 PHD2 finger | Descriptor: | Bromodomain-containing protein 1, ZINC ION | Authors: | Liu, L, Wu, J. | Deposit date: | 2012-02-25 | Release date: | 2012-10-24 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of an atypical PHD finger in BRPF2 and its interaction with DNA J.Struct.Biol., 180, 2012
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5WT4
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![BU of 5wt4 by Molmil](/molmil-images/mine/5wt4) | L-Cysteine-PLP intermediate of NifS from Helicobacter pylori | Descriptor: | Cysteine desulfurase IscS, ISOPROPYL ALCOHOL, N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE | Authors: | Fujishiro, T, Nakamura, R, Takahashi, T. | Deposit date: | 2016-12-09 | Release date: | 2017-12-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Snapshots of PLP-substrate and PLP-product external aldimines as intermediates in two types of cysteine desulfurase enzymes. Febs J., 2019
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8DPR
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![BU of 8dpr by Molmil](/molmil-images/mine/8dpr) | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | Descriptor: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2022-07-16 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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8DOX
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![BU of 8dox by Molmil](/molmil-images/mine/8dox) | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-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, DIMETHYL SULFOXIDE | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | Deposit date: | 2022-07-14 | Release date: | 2022-09-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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4ZK8
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![BU of 4zk8 by Molmil](/molmil-images/mine/4zk8) | Copper-containing nitrite reductase from thermophilic bacterium Geobacillus thermodenitrificans (Re-refined) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Fukuda, Y, Inoue, T. | Deposit date: | 2015-04-30 | Release date: | 2015-05-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Structural insights into the function of a thermostable copper-containing nitrite reductase J.Biochem., 155, 2014
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5XFN
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![BU of 5xfn by Molmil](/molmil-images/mine/5xfn) | Structure of the N-terminal domains of PHF1 | Descriptor: | PHD finger protein 1, ZINC ION | Authors: | Wang, Z, Li, H. | Deposit date: | 2017-04-11 | Release date: | 2017-09-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Polycomb-like proteins link the PRC2 complex to CpG islands Nature, 549, 2017
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