3G0E
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![BU of 3g0e by Molmil](/molmil-images/mine/3g0e) | KIT kinase domain in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Gemetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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3G0F
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![BU of 3g0f by Molmil](/molmil-images/mine/3g0f) | KIT kinase domain mutant D816H in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide, SULFATE ION | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Demetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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4BGL
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![BU of 4bgl by Molmil](/molmil-images/mine/4bgl) | Superoxide reductase (Neelaredoxin) from Archaeoglobus fulgidus | Descriptor: | FE (III) ION, GLYCEROL, SUPEROXIDE REDUCTASE | Authors: | Bandeiras, T.M, Rodrigues, J.V, Sousa, C.M, Barradas, A.R, Pinho, F.G, Pinto, A.F, Teixeira, M, Matias, P.M, Romao, C.V. | Deposit date: | 2013-03-27 | Release date: | 2014-04-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Superoxide Reductase from Giardia Intestinalis: Structural Characterization of the First Sor from a Eukaryotic Organism Shows an Iron Centre that is Highly Sensitive to Photoreduction Acta Crystallogr.,Sect.D, 71, 2015
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3T7R
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3T7S
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![BU of 3t7s by Molmil](/molmil-images/mine/3t7s) | |
3T7T
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5OG9
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![BU of 5og9 by Molmil](/molmil-images/mine/5og9) | The BM3 mutant WIFI-WC heme domain in complex with testosterone | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gamble, C, Munro, A.W, Leys, D. | Deposit date: | 2017-07-12 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Regio- and diastereoselective hydroxylation of steroids using P450-BM3: Readdressing the numbers problem in directed evolution To Be Published
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5HCV
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5OJJ
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![BU of 5ojj by Molmil](/molmil-images/mine/5ojj) | Crystal structure of the Zn-bound ubiquitin-conjugating enzyme Ube2T | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Ubiquitin-conjugating enzyme E2 T, ... | Authors: | Morreale, F.E, Testa, A, Chaugule, V.K, Bortoluzzi, A, Ciulli, A, Walden, H. | Deposit date: | 2017-07-21 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements. J. Med. Chem., 60, 2017
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5OM9
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![BU of 5om9 by Molmil](/molmil-images/mine/5om9) | Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with a thiirane mechanism-based inhibitor | Descriptor: | (2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid, Carboxypeptidase A1, ZINC ION | Authors: | Gallego, P, Granados, C, Fernandez, D, Pallares, I, Covaleda, G, Aviles, F.X, Vendrell, J, Reverter, D. | Deposit date: | 2017-07-28 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library. ACS Med Chem Lett, 8, 2017
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2QPY
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![BU of 2qpy by Molmil](/molmil-images/mine/2qpy) | AR LBD with small molecule | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Coactivator peptide, ... | Authors: | Estebanez-Perpina, E, Fletterick, R. | Deposit date: | 2007-07-25 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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7BPR
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![BU of 7bpr by Molmil](/molmil-images/mine/7bpr) | Crystal structure of human TEX101 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PLATINUM (II) ION, Testis-expressed protein 101 | Authors: | Masutani, M, Sakurai, S, Shimizu, T, Ohto, U. | Deposit date: | 2020-03-23 | Release date: | 2020-07-15 | Last modified: | 2020-12-23 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of TEX101, a glycoprotein essential for male fertility, reveals the presence of tandemly arranged Ly6/uPAR domains. Febs Lett., 594, 2020
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7BPS
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![BU of 7bps by Molmil](/molmil-images/mine/7bps) | Crystal structure of mouse TEX101 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Testis-expressed protein 101, ... | Authors: | Masutani, M, Sakurai, S, Shimizu, T, Ohto, U. | Deposit date: | 2020-03-23 | Release date: | 2020-07-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of TEX101, a glycoprotein essential for male fertility, reveals the presence of tandemly arranged Ly6/uPAR domains. Febs Lett., 594, 2020
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1F5F
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![BU of 1f5f by Molmil](/molmil-images/mine/1f5f) | CRYSTAL STRUCTURE OF THE N-TERMINAL G-DOMAIN OF SHBG IN COMPLEX WITH ZINC | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, CALCIUM ION, ISOPROPYL ALCOHOL, ... | Authors: | Avvakumov, V.A, Muller, Y.A, Hammond, G.L. | Deposit date: | 2000-06-14 | Release date: | 2000-09-06 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Steroid-binding specificity of human sex hormone-binding globulin is influenced by occupancy of a zinc-binding site. J.Biol.Chem., 275, 2000
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3P0U
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![BU of 3p0u by Molmil](/molmil-images/mine/3p0u) | Crystal Structure of the ligand binding domain of human testicular receptor 4 | Descriptor: | Nuclear receptor subfamily 2 group C member 2 | Authors: | Zhou, X.E, Suino-Powell, K.M, Xu, Y, Chan, C.-W, Kruse, S.W, Reynolds, R, Engel, J.D, Xu, H.E. | Deposit date: | 2010-09-29 | Release date: | 2010-11-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Orphan Nuclear Receptor TR4 Is a Vitamin A-activated Nuclear Receptor. J.Biol.Chem., 286, 2011
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3L3N
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![BU of 3l3n by Molmil](/molmil-images/mine/3l3n) | Testis ACE co-crystal structure with novel inhibitor lisW | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, CHLORIDE ION, ... | Authors: | Watermeyer, J.M, Kroger, W.L, O'Neil, H.G, Sewell, B.T, Sturrock, E.D. | Deposit date: | 2009-12-17 | Release date: | 2010-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Characterization of domain-selective inhibitor binding in angiotensin-converting enzyme using a novel derivative of lisinopril. Biochem.J., 428, 2010
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3BKL
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![BU of 3bkl by Molmil](/molmil-images/mine/3bkl) | Testis ACE co-crystal structure with ketone ACE inhibitor kAW | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Watermeyer, J.M, Kroger, W.L, O'Neill, H.G, Sewell, B.T, Sturrock, E.D. | Deposit date: | 2007-12-07 | Release date: | 2008-06-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Probing the basis of domain-dependent inhibition using novel ketone inhibitors of Angiotensin-converting enzyme Biochemistry, 47, 2008
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2PKL
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![BU of 2pkl by Molmil](/molmil-images/mine/2pkl) | Androgen receptor LBD with small molecule | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, ARA70 peptide, Androgen receptor, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Guy, K.R, Webb, P, Fletterick, R.J. | Deposit date: | 2007-04-17 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PIT
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![BU of 2pit by Molmil](/molmil-images/mine/2pit) | Androgen receptor LBD with small molecule | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, SULFATE ION, ... | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | Deposit date: | 2007-04-13 | Release date: | 2007-09-25 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2PIU
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![BU of 2piu by Molmil](/molmil-images/mine/2piu) | Androgen receptor LBD with small molecule | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | Deposit date: | 2007-04-13 | Release date: | 2007-09-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc.Natl.Acad.Sci.Usa, 104, 2007
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7F3P
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![BU of 7f3p by Molmil](/molmil-images/mine/7f3p) | Crystal structure of a nadp-dependent alcohol dehydrogenase mutant in apo form | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent isopropanol dehydrogenase, ZINC ION | Authors: | Han, X, Bi, Y, Wei, H.L, Gao, J, Li, Q, Qu, G, Sun, Z.T, Liu, W.D. | Deposit date: | 2021-06-16 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Unlocking the Stereoselectivity and Substrate Acceptance of Enzymes: Proline-Induced Loop Engineering Test. Angew.Chem.Int.Ed.Engl., 61, 2022
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7OOJ
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![BU of 7ooj by Molmil](/molmil-images/mine/7ooj) | Structure of D-Thr53 Ubiquitin | Descriptor: | CADMIUM ION, Ubiquitin | Authors: | Becker, S. | Deposit date: | 2021-05-27 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A litmus test for classifying recognition mechanisms of transiently binding proteins. Nat Commun, 13, 2022
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7EAG
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![BU of 7eag by Molmil](/molmil-images/mine/7eag) | Crystal structure of the RAGATH-18 k-turn | Descriptor: | RNA (5'-R(*GP*UP*CP*UP*AP*UP*GP*AP*AP*GP*GP*CP*UP*GP*GP*AP*GP*AP*C)-3') | Authors: | Huang, L, Lilley, D.M.J. | Deposit date: | 2021-03-07 | Release date: | 2021-06-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and folding of four putative kink turns identified in structured RNA species in a test of structural prediction rules. Nucleic Acids Res., 49, 2021
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7EAF
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6Y81
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![BU of 6y81 by Molmil](/molmil-images/mine/6y81) | Fragment KCL_1088 in complex with MAP kinase p38-alpha | Descriptor: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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