6SGD
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![BU of 6sgd by Molmil](/molmil-images/mine/6sgd) | Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24 | Descriptor: | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SODIUM ION, ... | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-04 | 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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6SOX
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![BU of 6sox by Molmil](/molmil-images/mine/6sox) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-08-30 | Release date: | 2020-09-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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3MKG
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![BU of 3mkg by Molmil](/molmil-images/mine/3mkg) | |
6SHI
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6SIL
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![BU of 6sil by Molmil](/molmil-images/mine/6sil) | SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry 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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3MMV
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![BU of 3mmv by Molmil](/molmil-images/mine/3mmv) | Structures of actin-bound WH2 domains of Spire and the implication for filament nucleation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin-5C, CALCIUM ION, ... | Authors: | Ducka, A.M, Sitar, T, Popowicz, G.M, Huber, R, Holak, T.A. | Deposit date: | 2010-04-20 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of actin-bound Wiskott-Aldrich syndrome protein homology 2 (WH2) domains of Spire and the implication for filament nucleation. Proc.Natl.Acad.Sci.USA, 107, 2010
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3MN5
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![BU of 3mn5 by Molmil](/molmil-images/mine/3mn5) | Structures of actin-bound WH2 domains of Spire and the implication for filament nucleation | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Ducka, A.M, Sitar, T, Popowicz, G.M, Huber, R, Holak, T.A. | Deposit date: | 2010-04-21 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structures of actin-bound Wiskott-Aldrich syndrome protein homology 2 (WH2) domains of Spire and the implication for filament nucleation. Proc.Natl.Acad.Sci.USA, 107, 2010
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3MNC
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![BU of 3mnc by Molmil](/molmil-images/mine/3mnc) | Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Second stage of radiation damage | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | Authors: | Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A. | Deposit date: | 2010-04-21 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.119 Å) | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution. Acta Crystallogr.,Sect.D, 66, 2010
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4XE4
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![BU of 4xe4 by Molmil](/molmil-images/mine/4xe4) | Coagulation Factor XII protease domain crystal structure | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XII, GLYCEROL | Authors: | Pathak, M, Wilmann, P, Awford, J, Li, C, Fisher, P.M, Dreveny, I, Dekker, L.V, Emsley, J. | Deposit date: | 2014-12-22 | Release date: | 2015-02-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Coagulation factor XII protease domain crystal structure. J.Thromb.Haemost., 13, 2015
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3MJU
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3MMN
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![BU of 3mmn by Molmil](/molmil-images/mine/3mmn) | Crystal structure of the receiver domain of the histidine kinase CKI1 from Arabidopsis thaliana complexed with Mg2+ | Descriptor: | Histidine kinase homolog, MAGNESIUM ION | Authors: | Marek, J, Klumpler, T, Pekarova, B, Triskova, O, Horak, J, Zidek, L, Dopitova, R, Hejatko, J, Janda, L. | Deposit date: | 2010-04-20 | Release date: | 2011-04-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and binding specificity of the receiver domain of sensor histidine kinase CKI1 from Arabidopsis thaliana. Plant J., 67, 2011
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4XE3
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![BU of 4xe3 by Molmil](/molmil-images/mine/4xe3) | OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole. | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Montemiglio, L.C, Parisi, G, Scaglione, A, Savino, C, Vallone, B. | Deposit date: | 2014-12-22 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis. Biochim.Biophys.Acta, 1860, 2015
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3MPA
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5A6O
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![BU of 5a6o by Molmil](/molmil-images/mine/5a6o) | Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, S-1,2-PROPANEDIOL | Authors: | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | Deposit date: | 2015-06-30 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | De Novo Fragment Design for Drug Discovery and Chemical Biology. Angew.Chem.Int.Ed.Engl., 54, 2015
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5AH7
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![BU of 5ah7 by Molmil](/molmil-images/mine/5ah7) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-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: | 2015-02-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 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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5AHB
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![BU of 5ahb by Molmil](/molmil-images/mine/5ahb) | 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-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]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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3M6F
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![BU of 3m6f by Molmil](/molmil-images/mine/3m6f) | CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID | Descriptor: | 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid, Integrin alpha-L, NITRATE ION | Authors: | Sheriff, S. | Deposit date: | 2010-03-15 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521). J.Med.Chem., 53, 2010
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5AHA
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![BU of 5aha by Molmil](/molmil-images/mine/5aha) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]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 (1.35 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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3MD1
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![BU of 3md1 by Molmil](/molmil-images/mine/3md1) | Crystal Structure of the Second RRM Domain of Yeast Poly(U)-Binding Protein (Pub1) | Descriptor: | GLYCEROL, Nuclear and cytoplasmic polyadenylated RNA-binding protein PUB1 | Authors: | Li, H, Shi, H, Li, Y, Cui, Y, Niu, L, Teng, M. | Deposit date: | 2010-03-29 | Release date: | 2010-05-05 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structure of the Second RRM Domain of Yeast Poly(U)-Binding Protein (Pub1) To be published
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5AH8
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![BU of 5ah8 by Molmil](/molmil-images/mine/5ah8) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]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 (1.26 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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5AH6
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![BU of 5ah6 by Molmil](/molmil-images/mine/5ah6) | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | Descriptor: | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]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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3N3I
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![BU of 3n3i by Molmil](/molmil-images/mine/3n3i) | Crystal Structure of G48V/C95F tethered HIV-1 Protease/Saquinavir complex | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease | Authors: | Prashar, V, Bihani, S.C, Das, A, Rao, D.R, Hosur, M.V. | Deposit date: | 2010-05-20 | Release date: | 2010-06-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Insights into the mechanism of drug resistance: X-ray structure analysis of G48V/C95F tethered HIV-1 protease dimer/saquinavir complex Biochem.Biophys.Res.Commun., 396, 2010
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3MU5
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![BU of 3mu5 by Molmil](/molmil-images/mine/3mu5) | Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region B of the crystal. Third step of radiation damage | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | Authors: | Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A. | Deposit date: | 2010-05-01 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.404 Å) | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution. Acta Crystallogr.,Sect.D, 66, 2010
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3MUT
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![BU of 3mut by Molmil](/molmil-images/mine/3mut) | Crystal Structure of the G20A/C92U mutant c-di-GMP riboswith bound to c-di-GMP | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), G20A/C92U mutant c-di-GMP riboswitch, MAGNESIUM ION, ... | Authors: | Strobel, S.A, Smith, K.D. | Deposit date: | 2010-05-03 | Release date: | 2010-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural and biochemical determinants of ligand binding by the c-di-GMP riboswitch . Biochemistry, 49, 2010
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9B2H
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![BU of 9b2h by Molmil](/molmil-images/mine/9b2h) | HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | Descriptor: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2024-03-15 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies. Org.Biomol.Chem., 2024
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