4YBI
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![BU of 4ybi by Molmil](/molmil-images/mine/4ybi) | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | Descriptor: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Timm, D.E. | Deposit date: | 2015-02-18 | Release date: | 2015-04-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor. J.Neurosci., 31, 2011
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8VZZ
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![BU of 8vzz by Molmil](/molmil-images/mine/8vzz) | Q108K:K40L:T51V:T53S:Y19W:R58W mutant of hCRBPII bound to synthetic fluorophore TD-1V | Descriptor: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal, ACETATE ION, Retinol-binding protein 2 | Authors: | Nosssoni, Z, Bingham, C.R, Geiger, J.H, Borhan, B. | Deposit date: | 2024-02-13 | Release date: | 2024-04-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Regulation of Absorption and Emission in a Protein/Fluorophore Complex. Acs Chem.Biol., 2024
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5AHC
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![BU of 5ahc by Molmil](/molmil-images/mine/5ahc) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, PROTEASE | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | Deposit date: | 2015-02-05 | Release date: | 2015-05-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II). J.Med.Chem., 58, 2015
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5AJR
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![BU of 5ajr by Molmil](/molmil-images/mine/5ajr) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol) | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Wawrzak, Z, Hoekstra, W, I Lepesheva, G. | Deposit date: | 2015-02-26 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi. Antimicrob.Agents Chemother., 60, 2015
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8W02
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![BU of 8w02 by Molmil](/molmil-images/mine/8w02) | |
3NAR
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![BU of 3nar by Molmil](/molmil-images/mine/3nar) | Crystal structure of ZHX1 HD4 (zinc-fingers and homeoboxes protein 1, homeodomain 4) | Descriptor: | SULFATE ION, Zinc fingers and homeoboxes protein 1 | Authors: | Ren, J, Bird, L.E, Owens, R.J, Stammers, D.K, Oxford Protein Production Facility (OPPF) | Deposit date: | 2010-06-02 | Release date: | 2010-07-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel structural features in two ZHX homeodomains derived from a systematic study of single and multiple domains Bmc Struct.Biol., 10, 2010
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5AIK
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![BU of 5aik by Molmil](/molmil-images/mine/5aik) | Human DYRK1A in complex with LDN-211898 | Descriptor: | 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine, DYRK1A DUAL-SPECIFICITY TYROSINE-PHOSPHORYLATION REGULATED KINASE 1A, PHOSPHATE ION | Authors: | Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Cuny, G, Higgins, J, Edwards, A, Bountra, C, Knapp, S. | Deposit date: | 2015-02-15 | Release date: | 2015-02-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Dyrk1A with Ldn-211898 To be published
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3NBS
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![BU of 3nbs by Molmil](/molmil-images/mine/3nbs) | Crystal structure of dimeric cytochrome c from horse heart | Descriptor: | Cytochrome c, DI(HYDROXYETHYL)ETHER, HEME C, ... | Authors: | Taketa, M, Komori, H, Hirota, S, Higuchi, Y. | Deposit date: | 2010-06-04 | Release date: | 2010-07-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Cytochrome c polymerization by successive domain swapping at the C-terminal helix Proc.Natl.Acad.Sci.USA, 107, 2010
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8W00
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![BU of 8w00 by Molmil](/molmil-images/mine/8w00) | |
6SCW
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![BU of 6scw by Molmil](/molmil-images/mine/6scw) | |
5A54
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![BU of 5a54 by Molmil](/molmil-images/mine/5a54) | DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide | Authors: | Rothweiler, U. | Deposit date: | 2015-06-16 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules J.Med.Chem., 59, 2016
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6SEU
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![BU of 6seu by Molmil](/molmil-images/mine/6seu) | X-ray structure of the gold/lysozyme adduct formed upon 21h exposure of protein crystals to compound 2 | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Lysozyme C, ... | Authors: | Ferraro, G, Giorgio, A, Merlino, A. | Deposit date: | 2019-07-30 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme. Dalton Trans, 48, 2019
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6SF1
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![BU of 6sf1 by Molmil](/molmil-images/mine/6sf1) | Bone morphogenetic protein 10 (BMP10) complexed with extracellular domain of activin receptor-like kinase 1 (ALK1). | Descriptor: | Bone morphogenetic protein 10, NICKEL (II) ION, Serine/threonine-protein kinase receptor R3 | Authors: | Salmon, R.M, Guo, J, Yu, M, Li, W. | Deposit date: | 2019-07-30 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular basis of ALK1-mediated signalling by BMP9/BMP10 and their prodomain-bound forms. Nat Commun, 11, 2020
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8VZY
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![BU of 8vzy by Molmil](/molmil-images/mine/8vzy) | Q108K:K40L:T51V:T53S:R58Y mutant of hCRBPII bound to synthetic fluorophore TD-1V | Descriptor: | (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal, ACETATE ION, Retinol-binding protein 2 | Authors: | Nossoni, Z, Bingham, C.R, Geiger, J.H, Borhan, B. | Deposit date: | 2024-02-13 | Release date: | 2024-04-03 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Regulation of Absorption and Emission in a Protein/Fluorophore Complex. Acs Chem.Biol., 2024
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5A1P
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6SFJ
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![BU of 6sfj by Molmil](/molmil-images/mine/6sfj) | Crystal structure of p38 alpha in complex with compound 77 (MCP41) | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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8XS3
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![BU of 8xs3 by Molmil](/molmil-images/mine/8xs3) | Structure of MPXV B6 and D68 fab complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D68_heavy chain, ... | Authors: | wu, L.L, Sun, J.Q. | Deposit date: | 2024-01-08 | Release date: | 2024-06-12 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.46 Å) | Cite: | Two noncompeting human neutralizing antibodies targeting MPXV B6 show protective effects against orthopoxvirus infections. Nat Commun, 15, 2024
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3N52
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![BU of 3n52 by Molmil](/molmil-images/mine/3n52) | crystal Structure analysis of MIP2 | Descriptor: | C-X-C motif chemokine 2 | Authors: | Rajasekaran, D. | Deposit date: | 2010-05-24 | Release date: | 2011-06-08 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Model of GAG/MIP-2/CXCR2 Interfaces and Its Functional Effects. Biochemistry, 51, 2012
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6SGK
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![BU of 6sgk by Molmil](/molmil-images/mine/6sgk) | Nek2 kinase bound to inhibitor 102 | Descriptor: | 2-phenylazanyl-9~{H}-purine-6-carbonitrile, Serine/threonine-protein kinase Nek2 | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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3N5C
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![BU of 3n5c by Molmil](/molmil-images/mine/3n5c) | Crystal Structure of Arf6DELTA13 complexed with GDP | Descriptor: | ADP-ribosylation factor 6, CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE | Authors: | Aizel, K, Biou, V, Cherfils, J. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | SAXS and X-ray crystallography suggest an unfolding model for the GDP/GTP conformational switch of the small GTPase Arf6. J.Mol.Biol., 402, 2010
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5AFP
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![BU of 5afp by Molmil](/molmil-images/mine/5afp) | Neuronal calcium sensor-1 (NCS-1)from Rattus norvegicus complex with rhodopsin kinase peptide from Homo sapiens | Descriptor: | CALCIUM ION, NEURONAL CALCIUM SENSOR 1, RHODOPSIN KINASE, ... | Authors: | Saleem, M, Karuppiah, V, Pandalaneni, S, Burgoyne, R, Derrick, J.P, Lian, L.Y. | Deposit date: | 2015-01-23 | Release date: | 2015-03-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Neuronal Calcium Sensor-1 Binds the D2 Dopamine Receptor and G-Protein Coupled Receptor Kinase 1 (Grk1) Peptides Using Different Modes of Interactions. J.Biol.Chem., 290, 2015
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3NDM
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![BU of 3ndm by Molmil](/molmil-images/mine/3ndm) | |
9EX2
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![BU of 9ex2 by Molmil](/molmil-images/mine/9ex2) | X-ray structure of a polyoxidovanadate/lysozyme adduct obtained when the protein is treated with [VIVO(acac)2] in 1.1 M NaCl, 0.1 M sodium acetate at pH 4.0 (Structure C) | Descriptor: | CHLORIDE ION, Lysozyme C, Polyoxidovanadate complex, ... | Authors: | Tito, G, Merlino, A, Ferraro, G. | Deposit date: | 2024-04-05 | Release date: | 2024-06-26 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.172 Å) | Cite: | Non-Covalent and Covalent Binding of New Mixed-Valence Cage-like Polyoxidovanadate Clusters to Lysozyme. Angew.Chem.Int.Ed.Engl., 63, 2024
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5A4Q
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![BU of 5a4q by Molmil](/molmil-images/mine/5a4q) | DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | Authors: | Rothweiler, U. | Deposit date: | 2015-06-11 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules J.Med.Chem., 59, 2016
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6SIJ
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![BU of 6sij by Molmil](/molmil-images/mine/6sij) | SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and multivariate analysis of Friedel pairs | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Garcia-Bonete, M.J, Katona, G. | Deposit date: | 2019-08-10 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.61018026 Å) | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing. Acta Crystallogr.,Sect.A, 75, 2019
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