7U61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7u61 by Molmil](/molmil-images/mine/7u61) | Crystal Structure of Anti-Nicotine Antibody NIC311 Fab Complexed with Nicotine | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, NIC311 Fab Heavy Chain, NIC311 Fab Light Chain, ... | Authors: | Rodarte, J.V, Pancera, M.P, Liban, T.L. | Deposit date: | 2022-03-03 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding. Structure, 31, 2023
|
|
3W32
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3w32 by Molmil](/molmil-images/mine/3w32) | EGFR kinase domain complexed with compound 20a | Descriptor: | 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Sogabe, S, Kawakita, Y. | Deposit date: | 2012-12-07 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors Bioorg.Med.Chem., 21, 2013
|
|
3W33
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3w33 by Molmil](/molmil-images/mine/3w33) | EGFR kinase domain complexed with compound 19b | Descriptor: | 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide, Epidermal growth factor receptor, SULFATE ION | Authors: | Sogabe, S, Kawakita, Y. | Deposit date: | 2012-12-07 | Release date: | 2013-03-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and synthesis of novel pyrimido[4,5-b]azepine derivatives as HER2/EGFR dual inhibitors Bioorg.Med.Chem., 21, 2013
|
|
2IUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iuf by Molmil](/molmil-images/mine/2iuf) | The structures of Penicillium vitale catalase: resting state, oxidised state (compound I) and complex with aminotriazole | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Murshudov, G, Borovik, A, Grebenko, A, Barynin, V, Vagin, A, Melik-Adamyan, W. | Deposit date: | 2006-06-02 | Release date: | 2006-07-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | The Structures and Electronic Configuration of Compound I Intermediates of Helicobacter Pylori and Penicillium Vitale Catalases Determined by X-Ray Crystallography and Qm/Mm Density Functional Theory Calculations. J.Am.Chem.Soc., 129, 2007
|
|
2IQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2iqf by Molmil](/molmil-images/mine/2iqf) | Crystal structure of Helicobacter pylori catalase compound I | Descriptor: | ACETATE ION, Catalase, OXYGEN ATOM, ... | Authors: | Loewen, P.C, Carpena, X, Fita, I. | Deposit date: | 2006-10-13 | Release date: | 2007-08-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculations. J.Am.Chem.Soc., 129, 2007
|
|
7RJI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rji by Molmil](/molmil-images/mine/7rji) | BthTX-II variant b, from Bothrops jararacussu venom, complexed with stearic acid | Descriptor: | BthTX-IIb, SODIUM ION, STEARIC ACID, ... | Authors: | Borges, R.J, Fontes, M.R.M. | Deposit date: | 2021-07-21 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | BthTX-II from Bothrops jararacussu venom has variants with different oligomeric assemblies: An example of snake venom phospholipases A 2 versatility. Int.J.Biol.Macromol., 191, 2021
|
|
7RJZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rjz by Molmil](/molmil-images/mine/7rjz) | |
3D6E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3d6e by Molmil](/molmil-images/mine/3d6e) | Crystal structure of the engineered 1,3-1,4-beta-glucanase protein from Bacillus licheniformis | Descriptor: | Beta-glucanase, CALCIUM ION | Authors: | Fita, I, Planas, A, Calisto, B.M, Addington, T. | Deposit date: | 2008-05-19 | Release date: | 2009-05-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Re-engineering specificity in 1,3-1,4-beta-glucanase to accept branched xyloglucan substrates Proteins, 79, 2011
|
|
2D4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2d4m by Molmil](/molmil-images/mine/2d4m) | |
2D4L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2d4l by Molmil](/molmil-images/mine/2d4l) | |
2D4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2d4n by Molmil](/molmil-images/mine/2d4n) | Crystal Structure of M-PMV dUTPase complexed with dUPNPP, substrate analogue | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DU, ... | Authors: | Nemeth, V, Barabas, O, Vertessy, G.B. | Deposit date: | 2005-10-20 | Release date: | 2006-11-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Flexible segments modulate co-folding of dUTPase and nucleocapsid proteins. Nucleic Acids Res., 35, 2007
|
|
3RCD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rcd by Molmil](/molmil-images/mine/3rcd) | HER2 Kinase Domain Complexed with TAK-285 | Descriptor: | N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide, Receptor tyrosine-protein kinase erbB-2 | Authors: | Aertgeerts, K, Skene, R, Sogabe, S. | Deposit date: | 2011-03-30 | Release date: | 2011-11-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold. J.Med.Chem., 54, 2011
|
|
1TMR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tmr by Molmil](/molmil-images/mine/1tmr) | THE STRUCTURE OF A 19 RESIDUE FRAGMENT FROM THE C-LOOP OF THE FOURTH EPIDERMAL GROWTH FACTOR-LIKE DOMAIN OF THROMBOMODULIN | Descriptor: | THROMBOMODULIN PRECURSOR | Authors: | Adler, M, Seto, M, Nitecki, D, Light, D.R, Morser, J. | Deposit date: | 1994-05-20 | Release date: | 1995-06-08 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | The structure of a 19-residue fragment from the C-loop of the fourth epidermal growth factor-like domain of thrombomodulin. J.Biol.Chem., 270, 1995
|
|
6X3N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3n by Molmil](/molmil-images/mine/6x3n) | Co-structure of BTK kinase domain with L-005085737 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6HVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hvk by Molmil](/molmil-images/mine/6hvk) | Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor | Descriptor: | Urotensin-2 receptor | Authors: | Carotenuto, A, Hoang, T.A, Nassour, H, Martin, R.D, Billard, E, Myriam, L, Novellino, E, Tanny, J.C, Fournier, A, Hebert, T.E, Chatenet, D. | Deposit date: | 2018-10-11 | Release date: | 2019-10-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Lipidated peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as biased allosteric ligands. J.Biol.Chem., 297, 2021
|
|
6X3O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x3o by Molmil](/molmil-images/mine/6x3o) | Co-structure of BTK kinase domain with L-005191930 inhibitor | Descriptor: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | Authors: | Fischmann, T.O. | Deposit date: | 2020-05-21 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg.Med.Chem.Lett., 30, 2020
|
|
7TY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ty1 by Molmil](/molmil-images/mine/7ty1) | Crystal structure of apo eosinophil cationic protein (ribonuclease 3) from Macaca fascicularis (MfECP) | Descriptor: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, Eosinophil cationic protein, ... | Authors: | Tran, T.T.Q, Pham, N.T.H, Calmettes, C, Doucet, N. | Deposit date: | 2022-02-11 | Release date: | 2023-08-16 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ancestral sequence reconstruction dissects structural and functional differences among eosinophil ribonucleases. J.Biol.Chem., 300, 2024
|
|
3CTK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ctk by Molmil](/molmil-images/mine/3ctk) | Crystal structure of the type 1 RIP bouganin | Descriptor: | rRNA N-glycosidase | Authors: | Fermani, S, Tosi, G, Falini, G, Ripamonti, A, Farini, V, Bolognesi, A, Polito, L. | Deposit date: | 2008-04-14 | Release date: | 2008-05-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure/function studies on two type 1 ribosome inactivating proteins: Bouganin and lychnin. J.Struct.Biol., 168, 2009
|
|
3GWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3gws by Molmil](/molmil-images/mine/3gws) | Crystal Structure of T3-Bound Thyroid Hormone Receptor | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Thyroid hormone receptor beta | Authors: | Nascimento, A.S, Dias, S.M.G, Nunes, F.M, Aparicio, R, Polikarpov, I, Baxter, J.D, Webb, P. | Deposit date: | 2009-04-01 | Release date: | 2009-04-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural rearrangements in the thyroid hormone receptor hinge domain and their putative role in the receptor function J.Mol.Biol., 360, 2006
|
|
2H9T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2h9t by Molmil](/molmil-images/mine/2h9t) | Crystal structure of human alpha-thrombin in complex with suramin | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, PPACK active site thrombin inhibitor, Thrombin | Authors: | Lima, L.M.T.R, Polikarpov, I, Monteiro, R.Q. | Deposit date: | 2006-06-11 | Release date: | 2007-05-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and thermodynamic analysis of thrombin:suramin interaction in solution and crystal phases. Biochim.Biophys.Acta, 1794, 2009
|
|
5OQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oqh by Molmil](/molmil-images/mine/5oqh) | Crystal Structure of a disulfide trapped single chain trimer composed of the MHC I heavy chain H-2Kb Y84C K66A mutant, beta-2microglobulin, and ovalbumin-derived peptide | Descriptor: | Beta-2-microglobulin,H-2 class I histocompatibility antigen, K-B alpha chain | Authors: | Mikolajek, H, Werner, J.M, Beton, M.E. | Deposit date: | 2017-08-11 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The partial dissociation of MHC class I-bound peptides exposes their N terminus to trimming by endoplasmic reticulum aminopeptidase 1. J. Biol. Chem., 293, 2018
|
|
5OQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oqi by Molmil](/molmil-images/mine/5oqi) | Crystal Structure of a disulfide trapped single chain trimer composed of the MHC I heavy chain H-2Kb Y84C E63A mutant, beta-2microglobulin, and ovalbumin-derived peptide | Descriptor: | Beta-2-microglobulin,H-2 class I histocompatibility antigen, K-B alpha chain | Authors: | Mikolajek, H, Werner, J.M, Beton, M.E. | Deposit date: | 2017-08-11 | Release date: | 2018-04-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The partial dissociation of MHC class I-bound peptides exposes their N terminus to trimming by endoplasmic reticulum aminopeptidase 1. J. Biol. Chem., 293, 2018
|
|
5TO3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5to3 by Molmil](/molmil-images/mine/5to3) | Crystal structure of thrombin mutant W215A/E217A fused to EGF456 of thrombomodulin via a 31-residue linker and bound to PPACK | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose-(1-4)-[beta-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, ... | Authors: | Barranco-Medina, S, Murphy, M, Pelc, L, Chen, Z, Di Cera, E, Pozzi, N. | Deposit date: | 2016-10-16 | Release date: | 2017-03-29 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Rational Design of Protein C Activators. Sci Rep, 7, 2017
|
|
5OQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oqg by Molmil](/molmil-images/mine/5oqg) | |
5OQF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5oqf by Molmil](/molmil-images/mine/5oqf) | |