8AFD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8afd by Molmil](/molmil-images/mine/8afd) | CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | Descriptor: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.633 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
|
|
8AF0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8af0 by Molmil](/molmil-images/mine/8af0) | Crystal structure of human angiogenin and RNA duplex | Descriptor: | Angiogenin, GLYCEROL, RNA (5'-R(*GP*CP*CP*CP*GP*CP*CP*UP*GP*UP*CP*AP*CP*GP*CP*GP*GP*GP*C)-3') | Authors: | Sievers, K, Ficner, R. | Deposit date: | 2022-07-15 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Structure of angiogenin dimer bound to double-stranded RNA. Acta Crystallogr.,Sect.F, 78, 2022
|
|
8DPG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dpg by Molmil](/molmil-images/mine/8dpg) | Cryo-EM structure of the 5HT2C receptor (INI isoform) bound to psilocin | Descriptor: | 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol, 5-hydroxytryptamine receptor 2C, Antibody fragment scFv16, ... | Authors: | Gumpper, R.H, Fay, J.F, Roth, B.L. | Deposit date: | 2022-07-15 | Release date: | 2022-08-24 | Last modified: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Molecular insights into the regulation of constitutive activity by RNA editing of 5HT 2C serotonin receptors. Cell Rep, 40, 2022
|
|
8DPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dpi by Molmil](/molmil-images/mine/8dpi) | Cryo-EM structure of the 5HT2C receptor (VSV isoform) bound to lorcaserin | Descriptor: | (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine, 5-hydroxytryptamine receptor 2C, Antibody fragment scFv16, ... | Authors: | Gumpper, R.H, Fay, J.F, Roth, B.L. | Deposit date: | 2022-07-15 | Release date: | 2022-08-24 | Last modified: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Molecular insights into the regulation of constitutive activity by RNA editing of 5HT 2C serotonin receptors. Cell Rep, 40, 2022
|
|
8DPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dpf by Molmil](/molmil-images/mine/8dpf) | Cryo-EM structure of the 5HT2C receptor (INI isoform) bound to lorcaserin | Descriptor: | (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine, 5-hydroxytryptamine receptor 2C, Antibody fragment scFv16, ... | Authors: | Gumpper, R.H, Fay, J.F, Roth, B.L. | Deposit date: | 2022-07-15 | Release date: | 2022-08-24 | Last modified: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Molecular insights into the regulation of constitutive activity by RNA editing of 5HT 2C serotonin receptors. Cell Rep, 40, 2022
|
|
8DPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dph by Molmil](/molmil-images/mine/8dph) | Cryo-EM structure of the 5HT2C receptor (VGV isoform) bound to lorcaserin | Descriptor: | (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine, 5-hydroxytryptamine receptor 2C, Antibody fragment scFv16, ... | Authors: | Gumpper, R.H, Fay, J.F, Roth, B.L. | Deposit date: | 2022-07-15 | Release date: | 2022-08-24 | Last modified: | 2022-08-31 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Molecular insights into the regulation of constitutive activity by RNA editing of 5HT 2C serotonin receptors. Cell Rep, 40, 2022
|
|
7YHN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yhn by Molmil](/molmil-images/mine/7yhn) | ANTI-TUMOR AGENT Y48 IN COMPLEX WITH TUBULIN | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Du, T, Ji, M, Hou, Z, Lin, S, Zhang, J, Wu, D, Zhang, K, Lu, D, Xu, H, Chen, X. | Deposit date: | 2022-07-14 | Release date: | 2023-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Benzamide Derivatives as Potent and Orally Active Tubulin Inhibitors Targeting the Colchicine Binding Site. J.Med.Chem., 65, 2022
|
|
8DOV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dov by Molmil](/molmil-images/mine/8dov) | Crystal structure of the Shr Hemoglobin Interacting Domain 2 (HID2) in complex with Hemoglobin | Descriptor: | GLYCEROL, Heme-binding protein Shr, Hemoglobin subunit alpha, ... | Authors: | Macdonald, R, Mahoney, B.J, Cascio, D, Clubb, R.T. | Deposit date: | 2022-07-14 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Shr receptor from Streptococcus pyogenes uses a cap and release mechanism to acquire heme-iron from human hemoglobin. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8DOU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dou by Molmil](/molmil-images/mine/8dou) | |
8AEK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aek by Molmil](/molmil-images/mine/8aek) | Structure of Compound 14 bound to CK2alpha | Descriptor: | 2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
|
|
8AEM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aem by Molmil](/molmil-images/mine/8aem) | Structure of Compound 13 bound to CK2alpha | Descriptor: | 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-13 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
|
|
8DOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8doh by Molmil](/molmil-images/mine/8doh) | Dehaloperoxidase B in complex with Bisphenol F | Descriptor: | 4,4'-methylenediphenol, Dehaloperoxidase B, GLYCEROL, ... | Authors: | de Serrano, V.S, Yun, D, Ghiladi, R. | Deposit date: | 2022-07-13 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase. J.Inorg.Biochem., 238, 2023
|
|
8DOG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dog by Molmil](/molmil-images/mine/8dog) | Dehaloperoxidase B in complex with Bisphenol E | Descriptor: | 4-[1-(4-hydroxyphenyl)ethyl]phenol, Dehaloperoxidase B, GLYCEROL, ... | Authors: | de Serrano, V.S, Yun, D, Ghiladi, R. | Deposit date: | 2022-07-13 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase. J.Inorg.Biochem., 238, 2023
|
|
8DOJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8doj by Molmil](/molmil-images/mine/8doj) | Dehaloperoxidase B in complex with 3,3'-Biphenol | Descriptor: | (1P)-[1,1'-biphenyl]-3,3'-diol, Dehaloperoxidase B, GLYCEROL, ... | Authors: | de Serrano, V.S, Yun, D, Ghiladi, R. | Deposit date: | 2022-07-13 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase. J.Inorg.Biochem., 238, 2023
|
|
8DOI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8doi by Molmil](/molmil-images/mine/8doi) | Dehaloperoxidase B in complex with 2,2'-Biphenol | Descriptor: | 2-(2-hydroxyphenyl)phenol, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | de Serrano, V.S, Yun, D, Ghiladi, R. | Deposit date: | 2022-07-13 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Oxidation of bisphenol A (BPA) and related compounds by the multifunctional catalytic globin dehaloperoxidase. J.Inorg.Biochem., 238, 2023
|
|
8AEI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aei by Molmil](/molmil-images/mine/8aei) | |
8AEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aeh by Molmil](/molmil-images/mine/8aeh) | |
8AEJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aej by Molmil](/molmil-images/mine/8aej) | |
8AEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aec by Molmil](/molmil-images/mine/8aec) | Structure of Compound 17 bound to CK2alpha | Descriptor: | 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Atkinson, E, Iegre, I, Francis, N, Venkitaraman, A, Spring, D, Hyvonen, M. | Deposit date: | 2022-07-12 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
|
|
8AE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ae7 by Molmil](/molmil-images/mine/8ae7) | The strucuture of Compound 15 bound to CK2alpha | Descriptor: | 2-[5,6-bis(bromanyl)-1H-indazol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Brear, P, De Fusco, C, Atkinson, E, Frances, N, Iegre, J, Venkitaraman, A, Hyvonen, M, Spring, D. | Deposit date: | 2022-07-12 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
|
|
8AE8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ae8 by Molmil](/molmil-images/mine/8ae8) | |
8DNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dnk by Molmil](/molmil-images/mine/8dnk) | Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6 | Descriptor: | 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Mohr, C. | Deposit date: | 2022-07-11 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors. J.Comput.Aided Mol.Des., 36, 2022
|
|
8DNI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dni by Molmil](/molmil-images/mine/8dni) | Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 | Descriptor: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Mohr, C. | Deposit date: | 2022-07-11 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors. J.Comput.Aided Mol.Des., 36, 2022
|
|
8DNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dnj by Molmil](/molmil-images/mine/8dnj) | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | Descriptor: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | Authors: | Mohr, C. | Deposit date: | 2022-07-11 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors. J.Comput.Aided Mol.Des., 36, 2022
|
|
7YGF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ygf by Molmil](/molmil-images/mine/7ygf) | Crystal structure of YggS from Fusobacterium nucleatum | Descriptor: | Pyridoxal phosphate homeostasis protein, SULFATE ION | Authors: | He, S.R, Chan, Y.Y, Wang, L.L, Bai, X, Bu, T.T, Zhang, J, Xu, Y.B. | Deposit date: | 2022-07-11 | Release date: | 2022-10-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural and Functional Analysis of the Pyridoxal Phosphate Homeostasis Protein YggS from Fusobacterium nucleatum. Molecules, 27, 2022
|
|