4ZS0
 
 | | Human Aurora A catalytic domain bound to SB-6-OH | | Descriptor: | 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-12 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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3L9Y
 | | Crystal structures of holo and Cu-deficient Cu/ZnSOD from the silkworm Bombyx mori and the implications in Amyotrophic lateral sclerosis | | Descriptor: | COPPER (II) ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Zhang, N.-N, He, Y.-X, Li, W.-F, Zhao, F, Yan, L.-F, Zhang, G.-Z, Teng, Y.-B, Yu, J, Chen, Y, Zhou, C.-Z. | | Deposit date: | 2010-01-06 | | Release date: | 2010-03-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of holo and Cu-deficient Cu/Zn-SOD from the silkworm Bombyx mori and the implications in amyotrophic lateral sclerosis.
Proteins, 78, 2010
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4ZSR
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | Descriptor: | Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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6QQ7
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6QQC
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6QQG
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6RUU
 | | Pseudokinase domain of human IRAK3 | | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 3, MERCURY (II) ION, ... | | Authors: | Lange, S.M, Kulathu, Y, Cohen, P. | | Deposit date: | 2019-05-29 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Dimeric Structure of the Pseudokinase IRAK3 Suggests an Allosteric Mechanism for Negative Regulation.
Structure, 29, 2021
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8VX0
 | | CRYSTAL STRUCTURE OF CYP2C9*14 IN COMPLEX WITH LOSARTAN | | Descriptor: | Cytochrome P450 2C9, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Shah, M.B. | | Deposit date: | 2024-02-02 | | Release date: | 2024-06-12 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural and biophysical analysis of cytochrome P450 2C9*14 and *27 variants in complex with losartan.
J.Inorg.Biochem., 258, 2024
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6RW3
 | | The molecular basis for sugar import in malaria parasites. | | Descriptor: | Hexose transporter 1, alpha-D-glucopyranose, beta-D-glucopyranose | | Authors: | Qureshi, A, Matsuoka, R, Brock, J, Drew, D. | | Deposit date: | 2019-06-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | The molecular basis for sugar import in malaria parasites.
Nature, 578, 2020
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5A8E
 | | thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile, ... | | Authors: | Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G. | | Deposit date: | 2015-07-15 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
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8VKC
 | | Crystal structure of dehaloperoxidase A in complex with substrate 4-nitrophenol | | Descriptor: | Dehaloperoxidase A, GLYCEROL, P-NITROPHENOL, ... | | Authors: | Aktar, M.S, de Serrano, V.S, Ghiladi, R.A, Franzen, S. | | Deposit date: | 2024-01-08 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B.
Biochemistry, 63, 2024
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3LFA
 | | Human p38 MAP Kinase in Complex with Dasatinib | | Descriptor: | Mitogen-activated protein kinase 14, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2010-01-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha
To be Published
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8VSK
 | | Crystal structure of Dehaloperoxidase A in complex with substrate 2,4-dibromophenol | | Descriptor: | 2,4-bis(bromanyl)phenol, DI(HYDROXYETHYL)ETHER, Dehaloperoxidase A, ... | | Authors: | Aktar, M.S, de Serrano, V.S, Ghiladi, R.A, Franzen, S. | | Deposit date: | 2024-01-24 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.515 Å) | | Cite: | Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B.
Biochemistry, 63, 2024
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8VKD
 | | Crystal structure of dehaloperoxidase A in complex with substrate 4-nitrocatechol | | Descriptor: | 4-NITROCATECHOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Aktar, M.S, de Serrano, V.S, Ghiladi, R.A, Franzen, S. | | Deposit date: | 2024-01-08 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B.
Biochemistry, 63, 2024
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3LJJ
 | | Bovine trypsin in complex with UB-THR 10 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
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5A0C
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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6S34
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3LBN
 | | Ras soaked in Magnesium Acetate | | Descriptor: | CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... | | Authors: | Holzapfel, G, Buhrman, G, Mattos, C. | | Deposit date: | 2010-01-08 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.862 Å) | | Cite: | Allosteric modulation of Ras positions Q61 for a direct role in catalysis.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5A0F
 | | Crystal structure of Yersinia Afp18-modified RhoA | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Jank, T, Schimpl, M, van Aalten, D.M. | | Deposit date: | 2015-04-20 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Tyrosine glycosylation of Rho by Yersinia toxin impairs blastomere cell behaviour in zebrafish embryos.
Nat Commun, 6, 2015
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4ZSP
 | | BACE crystal structure with bicyclic aminothiazine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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3MDV
 | | Clotrimazole complex of Cytochrome P450 46A1 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mast, N, Charvet, C, Pikuleva, I, Stout, C.D. | | Deposit date: | 2010-03-30 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of drug binding to CYP46A1, an enzyme that controls cholesterol turnover in the brain.
J.Biol.Chem., 285, 2010
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4ZTS
 | | Human Aurora A catalytic domain bound to FK1142 | | Descriptor: | (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one, (4S)-2-METHYL-2,4-PENTANEDIOL, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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6RSI
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3MN0
 | | Introducing a 2-His-1-Glu Non-Heme Iron Center into Myoglobin confers Nitric Oxide Reductase activity: Cu(II)-CN-FeBMb(-His) form | | Descriptor: | COPPER (II) ION, CYANIDE ION, Myoglobin, ... | | Authors: | Lin, Y.-W, Yeung, N, Gao, Y.-G, Miner, K.D, Lei, L, Robinson, H, Lu, Y. | | Deposit date: | 2010-04-20 | | Release date: | 2010-08-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Introducing a 2-his-1-glu nonheme iron center into myoglobin confers nitric oxide reductase activity.
J.Am.Chem.Soc., 132, 2010
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3MN3
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