7P3I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p3i by Molmil](/molmil-images/mine/7p3i) | Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein | Descriptor: | Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5 | Authors: | Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C. | Deposit date: | 2021-07-07 | Release date: | 2022-04-06 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression. Cancer Immunol Res, 10, 2022
|
|
1JBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jbu by Molmil](/molmil-images/mine/1jbu) | Coagulation Factor VII Zymogen (EGF2/Protease) in Complex with Inhibitory Exosite Peptide A-183 | Descriptor: | BENZAMIDINE, COAGULATION FACTOR VII, Peptide exosite inhibitor A-183, ... | Authors: | Eigenbrot, C, Kirchhofer, D, Dennis, M.S, Santell, L, Lazarus, R.A, Stamos, J, Ultsch, M.H. | Deposit date: | 2001-06-06 | Release date: | 2001-07-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The factor VII zymogen structure reveals reregistration of beta strands during activation. Structure, 9, 2001
|
|
4WLB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wlb by Molmil](/molmil-images/mine/4wlb) | Crystal structure of RORc in complex with a partial inverse agonist compound | Descriptor: | L(+)-TARTARIC ACID, N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide, Nuclear receptor ROR-gamma, ... | Authors: | Boenig, G, Hymowitz, S.G, Kiefer, J.R. | Deposit date: | 2014-10-07 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | A reversed sulfonamide series of selective RORc inverse agonists. Bioorg.Med.Chem.Lett., 24, 2014
|
|
4WPF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wpf by Molmil](/molmil-images/mine/4wpf) | Crystal structure of RORc in complex with a phenyl sulfonamide agonist | Descriptor: | N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide, Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS | Authors: | Kiefer, J.R, Wallweber, H.A, de Leon Boenig, G, Hymowitz, S.G. | Deposit date: | 2014-10-18 | Release date: | 2015-01-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.202 Å) | Cite: | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action. Acs Med.Chem.Lett., 6, 2015
|
|
4LSJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4lsj by Molmil](/molmil-images/mine/4lsj) | Crystal Structure of the Glucocorticoid Receptor Ligand Binding Domain Bound to a Dibenzoxapine Sulfonamide | Descriptor: | D30 peptide, Glucocorticoid receptor, N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | Authors: | Carson, M, Luz, J.G, Clawson, D, Coghlan, M. | Deposit date: | 2013-07-22 | Release date: | 2014-01-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design. J.Med.Chem., 57, 2014
|
|
4WQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wqp by Molmil](/molmil-images/mine/4wqp) | |
8F7T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f7t by Molmil](/molmil-images/mine/8f7t) | Glycan-Base ConC Env Trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 Env gp120, ... | Authors: | Olia, A.S, Kwong, P.D. | Deposit date: | 2022-11-20 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Soluble prefusion-closed HIV-envelope trimers with glycan-covered bases. Iscience, 26, 2023
|
|
8RDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rdz by Molmil](/molmil-images/mine/8rdz) | |
8RIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8riy by Molmil](/molmil-images/mine/8riy) | Human NUDT5 with ibrutinib derivative | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | Authors: | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | Deposit date: | 2023-12-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
|
|
8G4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g4m by Molmil](/molmil-images/mine/8g4m) | Vaccine-elicited human antibody 2C06 in complex with HIV-1 envelope trimer BG505 DS-SOSIP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Wang, S, Morano, N.C, Shapiro, L, Kwong, P.D. | Deposit date: | 2023-02-10 | Release date: | 2023-07-12 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (2.95 Å) | Cite: | HIV-1 neutralizing antibodies elicited in humans by a prefusion-stabilized envelope trimer form a reproducible class targeting fusion peptide. Cell Rep, 42, 2023
|
|
8G4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8g4t by Molmil](/molmil-images/mine/8g4t) | Vaccine-elicited human antibody 2C09 in complex with HIV-1 envelope trimer BG505 DS-SOSIP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein BG505 DS-SOSIP gp120, ... | Authors: | Wang, S, Kwong, P.D. | Deposit date: | 2023-02-10 | Release date: | 2023-07-12 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (2.81 Å) | Cite: | HIV-1 neutralizing antibodies elicited in humans by a prefusion-stabilized envelope trimer form a reproducible class targeting fusion peptide. Cell Rep, 42, 2023
|
|
8EKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8eko by Molmil](/molmil-images/mine/8eko) | |
8VW5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vw5 by Molmil](/molmil-images/mine/8vw5) | Crystal structure of Cbl-b TKB bound to compound 2 | Descriptor: | CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ... | Authors: | Yu, C, Murray, J, Hsu, P.L. | Deposit date: | 2024-01-31 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
|
|
8VW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vw4 by Molmil](/molmil-images/mine/8vw4) | Crystal structure of Cbl-b TKB bound to compound 26 | Descriptor: | (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ... | Authors: | Yu, C, Murray, J, Hsu, P.L. | Deposit date: | 2024-01-31 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
|
|
4R1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r1v by Molmil](/molmil-images/mine/4r1v) | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors | Descriptor: | 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor | Authors: | Blaukat, A, Bladt, F, Friese-Hamim, M, Knuehl, C, Fittschen, C, Graedler, U, Meyring, M, Dorsch, D, Stieber, F, Schadt, O. | Deposit date: | 2014-08-07 | Release date: | 2015-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
|
|
4NB6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4nb6 by Molmil](/molmil-images/mine/4nb6) | Crystal structure of the ligand binding domain of RORC with T0901317 | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma | Authors: | Hymowitz, S.G, Boenig-de Leon, G. | Deposit date: | 2013-10-22 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure-based design of substituted hexafluoroisopropanol-arylsulfonamides as modulators of RORc. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4R1Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r1y by Molmil](/molmil-images/mine/4r1y) | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitor | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate, Hepatocyte growth factor receptor | Authors: | Blaukat, A, Bladt, F, Friese-Hamim, M, Knuehl, C, Fittschen, C, Graedler, U, Meyring, M, Dorsch, D, Stieber, F, Schadt, O. | Deposit date: | 2014-08-08 | Release date: | 2015-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
|
|
6E5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6e5b by Molmil](/molmil-images/mine/6e5b) | Human Immunoproteasome 20S particle in complex with compound 1 | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F. | Deposit date: | 2018-07-19 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability. J.Med.Chem., 62, 2019
|
|
4QM0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qm0 by Molmil](/molmil-images/mine/4qm0) | Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist | Descriptor: | DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma | Authors: | Boenig, G, Hymowitz, S.G, Wang, W. | Deposit date: | 2014-06-14 | Release date: | 2014-09-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists. Bioorg.Med.Chem.Lett., 24, 2014
|
|
2RU4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ru4 by Molmil](/molmil-images/mine/2ru4) | Designed Armadillo Repeat Protein Self-ASsembled Complex (YIIM2-MAII) | Descriptor: | Armadillo Repeat Protein, C-terminal fragment, MAII, ... | Authors: | Zerbe, O, Christen, M.T, Plueckthun, A, Watson, R.P. | Deposit date: | 2013-11-22 | Release date: | 2014-07-23 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Spontaneous self-assembly of engineered armadillo repeat protein fragments into a folded structure Structure, 22, 2014
|
|
2RU5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2ru5 by Molmil](/molmil-images/mine/2ru5) | |
8I54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8i54 by Molmil](/molmil-images/mine/8i54) | Lb2Cas12a RNA DNA complex | Descriptor: | DNA (25-MER), DNA (5'-D(*AP*GP*TP*GP*CP*TP*TP*TP*A)-3'), Lb2Cas12a, ... | Authors: | Li, J, Sivaraman, J, Satoru, M. | Deposit date: | 2023-01-24 | Release date: | 2023-02-22 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.95 Å) | Cite: | Structures of apo Cas12a and its complex with crRNA and DNA reveal the dynamics of ternary complex formation and target DNA cleavage. Plos Biol., 21, 2023
|
|
7QO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qo4 by Molmil](/molmil-images/mine/7qo4) | 26S proteasome WT-Ubp6-UbVS complex in the si state (ATPases, Rpn1, Ubp6, and UbVS) | Descriptor: | 26S proteasome regulatory subunit RPN1, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Hung, K.Y.S, Klumpe, S, Eisele, M.R, Elsasser, S, Geng, T.T, Cheng, C, Joshi, T, Rudack, T, Sakata, E, Finley, D. | Deposit date: | 2021-12-23 | Release date: | 2022-06-01 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Allosteric control of Ubp6 and the proteasome via a bidirectional switch. Nat Commun, 13, 2022
|
|
8VQX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vqx by Molmil](/molmil-images/mine/8vqx) | |
8VSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vsg by Molmil](/molmil-images/mine/8vsg) | SARS-CoV-2 main protease with covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Bell, J.A, Bandera, A.M. | Deposit date: | 2024-01-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.071 Å) | Cite: | Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity. Bioorg.Med.Chem., 103, 2024
|
|