7WN5
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![BU of 7wn5 by Molmil](/molmil-images/mine/7wn5) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142 | Descriptor: | 1,2-ETHANEDIOL, Isoform 4 of Bromodomain-containing protein 2, POTASSIUM ION, ... | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-01-17 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors. J.Med.Chem., 65, 2022
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7WLN
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![BU of 7wln by Molmil](/molmil-images/mine/7wln) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 | Descriptor: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-01-13 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors. J.Med.Chem., 65, 2022
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7WNA
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![BU of 7wna by Molmil](/molmil-images/mine/7wna) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Isoform 4 of Bromodomain-containing protein 2, ... | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-01-17 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors. J.Med.Chem., 65, 2022
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7WMQ
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![BU of 7wmq by Molmil](/molmil-images/mine/7wmq) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157 | Descriptor: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, FORMIC ACID, GLYCEROL, ... | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-01-16 | Release date: | 2022-08-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors. J.Med.Chem., 65, 2022
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6C45
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![BU of 6c45 by Molmil](/molmil-images/mine/6c45) | |
7XNE
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![BU of 7xne by Molmil](/molmil-images/mine/7xne) | Crystal structure of CBP bromodomain liganded with Y08284 | Descriptor: | CREB-binding protein, GLYCEROL, N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, C, Hu, Q, Luo, G, Hu, J, Zhuang, X, Zou, L, Shen, H, Wu, X, Zhang, Y, Kong, X, Xu, Y. | Deposit date: | 2022-04-28 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer. J.Med.Chem., 65, 2022
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9AXH
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![BU of 9axh by Molmil](/molmil-images/mine/9axh) | Crystal structure of KSR1/MEK1 complex heterotetramer with NST-628 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AXY
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![BU of 9axy by Molmil](/molmil-images/mine/9axy) | Crystal structure of BRAF/MEK complex with NST-628 and inactive RAF | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AY7
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![BU of 9ay7 by Molmil](/molmil-images/mine/9ay7) | Crystal structure of CRAF/MEK1 complex with NST-628 and inactive RAF | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AXC
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![BU of 9axc by Molmil](/molmil-images/mine/9axc) | Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.16 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AXM
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![BU of 9axm by Molmil](/molmil-images/mine/9axm) | Crystal structure of ARAF/MEK1 complex with NST-628 and a RAF dimer | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AXX
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![BU of 9axx by Molmil](/molmil-images/mine/9axx) | Crystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AXA
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![BU of 9axa by Molmil](/molmil-images/mine/9axa) | CryoEM structure of activated CRAF/MEK/14-3-3 complex with NST-628 | Descriptor: | 14-3-3 protein sigma, Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, ... | Authors: | Quade, B, Cohen, S.E, Huang, X. | Deposit date: | 2024-03-06 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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9AYA
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![BU of 9aya by Molmil](/molmil-images/mine/9aya) | Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide, ... | Authors: | Quade, B, Huang, X. | Deposit date: | 2024-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers. Cancer Discov, 14, 2024
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6BK4
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![BU of 6bk4 by Molmil](/molmil-images/mine/6bk4) | |
6JE9
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![BU of 6je9 by Molmil](/molmil-images/mine/6je9) | Crystal structure of Nme1Cas9-sgRNA dimer mediated by double protein inhibitor AcrIIC3 monomers | Descriptor: | AcrIIC3, CRISPR-associated endonuclease Cas9, sgRNA | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-04 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JE4
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![BU of 6je4 by Molmil](/molmil-images/mine/6je4) | Crystal structure of Nme1Cas9-sgRNA-dsDNA dimer mediated by double protein inhibitor AcrIIC3 monomers | Descriptor: | 1,2-ETHANEDIOL, AcrIIC3, CRISPR-associated endonuclease Cas9, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-04 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.069 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JD7
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![BU of 6jd7 by Molmil](/molmil-images/mine/6jd7) | Crystal structure of anti-CRISPR protein AcrIIC2 dimer | Descriptor: | ACETATE ION, AcrIIC2, MAGNESIUM ION | Authors: | Cheng, Z, Huang, X, Sun, W, Wang, Y.L. | Deposit date: | 2019-01-31 | Release date: | 2019-05-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2. Nat Commun, 10, 2019
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6JDV
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![BU of 6jdv by Molmil](/molmil-images/mine/6jdv) | Crystal structure of Nme1Cas9 in complex with sgRNA and target DNA (ATATGATT PAM) in catalytic state | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, MAGNESIUM ION, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-02 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JDQ
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![BU of 6jdq by Molmil](/molmil-images/mine/6jdq) | Crystal structure of Nme1Cas9 in complex with sgRNA | Descriptor: | CRISPR-associated endonuclease Cas9, sgRNA | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-02 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JDX
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![BU of 6jdx by Molmil](/molmil-images/mine/6jdx) | Crystal structure of AcrIIC2 dimer in complex with partial Nme1Cas9 preprocessed with protease alpha-Chymotrypsin | Descriptor: | 1,2-ETHANEDIOL, AcrIIC2, CRISPR-associated endonuclease Cas9 | Authors: | Cheng, Z, Huang, X, Sun, W, Wang, Y. | Deposit date: | 2019-02-02 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2. Nat Commun, 10, 2019
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6JE3
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![BU of 6je3 by Molmil](/molmil-images/mine/6je3) | Crystal structure of Nme2Cas9 in complex with sgRNA and target DNA (AGGCCC PAM) with 5 nt overhang | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, non-target DNA strand, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-03 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.931 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JFU
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![BU of 6jfu by Molmil](/molmil-images/mine/6jfu) | Crystal structure of Nme2Cas9 in complex with sgRNA and target DNA (AGGCCC PAM) | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, non-target strand, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-12 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6JDJ
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![BU of 6jdj by Molmil](/molmil-images/mine/6jdj) | Crystal structure of AcrIIC2 dimer in complex with partial Nme1Cas9 | Descriptor: | AcrIIC2, CRISPR-associated endonuclease Cas9 | Authors: | Cheng, Z, Huang, X, Sun, W, Wang, Y. | Deposit date: | 2019-02-01 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of CRISPR-Cas9 ribonucleoprotein complex assembly by anti-CRISPR AcrIIC2. Nat Commun, 10, 2019
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7F7I
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![BU of 7f7i by Molmil](/molmil-images/mine/7f7i) | Stapled Peptide Inhibitor in complex with PSD95 GK domain | Descriptor: | ACE-ARG-ILE-ARG-ARG-ASP-GLU-TYR-LEU-LYZ-ALA-ILE-GLN-NH2, Disks large homolog 4 | Authors: | Shang, Y, Huang, X, Li, X, Zhang, M. | Deposit date: | 2021-06-29 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.595 Å) | Cite: | Entropy of stapled peptide inhibitors in free state is the major contributor to the improvement of binding affinity with the GK domain. Rsc Chem Biol, 2, 2021
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