2YLQ
| TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | Descriptor: | 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID, ANDROGEN RECEPTOR, SULFATE ION, ... | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2011-06-04 | Release date: | 2011-07-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening. J.Med.Chem., 54, 2011
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5NHU
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6H5C
| Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1 | Descriptor: | (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid, 3-dehydroquinate dehydratase | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | Deposit date: | 2018-07-24 | Release date: | 2019-07-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme. Org Chem Front, 9, 2019
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8BO6
| COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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1H7K
| Formation of a tyrosyl radical intermediate in Proteus mirabilis catalase by directed mutagenesis and consequences for nucleotide reactivity | Descriptor: | ACETATE ION, CATALASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Andreoletti, P, Gambarelli, S, Gaillard, J, Sainz, G, Stojanoff, V, Jouve, H.M. | Deposit date: | 2001-07-08 | Release date: | 2004-02-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Formation of a Tyrosyl Radical Intermediate in Proteus Mirabilis Catalase by Directed Mutagenesis and Consequences for Nucleotide Reactivity. Biochemistry, 40, 2001
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2YKH
| Sensor region of a sensor histidine kinase | Descriptor: | PROBABLE SENSOR HISTIDINE KINASE PDTAS | Authors: | Preu, J, Panjikar, S, Morth, P, Jaiswal, R, Karunakar, P, Tucker, P.A. | Deposit date: | 2011-05-27 | Release date: | 2012-06-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | The Sensor Region of the Ubiquitous Cytosolic Sensor Kinase, Pdtas, Contains Pas and Gaf Domain Sensing Modules. J.Struct.Biol., 177, 2012
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5V0F
| Crystal structure of C-As lyase with mutation K105A and substrate Roxarsone | Descriptor: | 4-arsanyl-2-nitrophenol, CHLORIDE ION, FE (III) ION, ... | Authors: | Venkadesh, S, Yoshinaga, M, Sankaran, B, Kandavelu, P, Rosen, B.P. | Deposit date: | 2017-02-28 | Release date: | 2018-03-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Crystal structure of C-As lyase with mutation K105A and substrate Roxarsone. To Be Published
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8BO7
| COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | Deposit date: | 2022-11-14 | Release date: | 2023-09-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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4WQ3
| Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-bromoindol-3-yl)acrylic acid) bound | Descriptor: | (2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid, CALCIUM ION, Calpain small subunit 1 | Authors: | Adams, S.E, Robinson, E.J, Rizkallah, P.J, Miller, D.J, Hallett, M.B, Allemann, R.K. | Deposit date: | 2014-10-21 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Conformationally restricted calpain inhibitors. Chem Sci, 6, 2015
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2WYG
| Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
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1GRB
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5JEL
| Phosphorylated TRIF in complex with IRF-3 | Descriptor: | Interferon regulatory factor 3, Phosphorylated TRIF peptide | Authors: | Zhao, B, Li, P. | Deposit date: | 2016-04-18 | Release date: | 2016-06-15 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins. Proc.Natl.Acad.Sci.USA, 113, 2016
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6ZC5
| Human Adenovirus serotype D10 FiberKnob protein | Descriptor: | Fiber | Authors: | Baker, A.T, Mundy, R.M, Rizkallah, P.J, Parker, A.L. | Deposit date: | 2020-06-09 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of a low-seroprevalence, alpha v beta 6 integrin-selective virotherapy based on human adenovirus type 10. Mol Ther Oncolytics, 25, 2022
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8B3I
| CRL4CSA-E2-Ub (state 2) | Descriptor: | Cullin-4A, DNA damage-binding protein 1, DNA excision repair protein ERCC-8, ... | Authors: | Kokic, G, Cramer, P. | Deposit date: | 2022-09-16 | Release date: | 2023-09-27 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | C(N)RL4CSA-E2-Ub (state 2) To Be Published
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6B0A
| Crystal structure of Pfs25 in complex with the transmission blocking antibody 1269 | Descriptor: | 1269 antibody, heavy chain, light chain, ... | Authors: | Scally, S.W, McLeod, B, Bosch, A, King, C.R, Julien, J.P. | Deposit date: | 2017-09-14 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular definition of multiple sites of antibody inhibition of malaria transmission-blocking vaccine antigen Pfs25. Nat Commun, 8, 2017
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8HK0
| Crystal structure of Fic32-33 complex from Streptomyces ficellus NRRL 8067 | Descriptor: | Acyl-CoA dehydrogenase, Dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Cheng, Y, Qiao, H, Liu, W, Fang, P. | Deposit date: | 2022-11-24 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Oxidase Heterotetramer Completes 1-Azabicyclo[3.1.0]hexane Formation with the Association of a Nonribosomal Peptide Synthetase. J.Am.Chem.Soc., 145, 2023
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6UDB
| Spectroscopic and structural characterization of a genetically encoded direct sensor for protein-ligand interactions | Descriptor: | DI(HYDROXYETHYL)ETHER, Streptavidin | Authors: | Mills, J.H, Gleason, P.R, Simmons, C.R, Henderson, J.N, Kartchner, B.K. | Deposit date: | 2019-09-19 | Release date: | 2020-09-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Origins of Altered Spectroscopic Properties upon Ligand Binding in Proteins Containing a Fluorescent Noncanonical Amino Acid. Biochemistry, 60, 2021
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8B4T
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6HGS
| Crystal Structure of Human APRT wild type in complex with GMP | Descriptor: | Adenine phosphoribosyltransferase, GUANOSINE-5'-MONOPHOSPHATE | Authors: | Nioche, P, Huyet, J, Ozeir, M. | Deposit date: | 2018-08-23 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural basis for substrate selectivity and nucleophilic substitution mechanisms in human adenine phosphoribosyltransferase catalyzed reaction. J.Biol.Chem., 294, 2019
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2X86
| AGME bound to ADP-B-mannose | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Kowatz, T, Morrison, J.P, Tanner, M.E, Naismith, J.H. | Deposit date: | 2010-03-06 | Release date: | 2010-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The Crystal Structure of the Y140F Mutant of Adp-L-Glycero-D-Manno-Heptose 6-Epimerase Bound to Adp-Beta-D-Mannose Suggests a One Base Mechanism. Protein Sci., 19, 2010
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2YLP
| TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | Descriptor: | 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID, ANDROGEN RECEPTOR, SULFATE ION, ... | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2011-06-04 | Release date: | 2011-07-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening. J.Med.Chem., 54, 2011
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8B5F
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1H4Y
| Structure of the Anti-Sigma Factor Antagonist SpoIIAA in its Unphosphorylated Form | Descriptor: | ANTI-SIGMA F FACTOR ANTAGONIST | Authors: | Seavers, P.R, Lewis, R.J, Brannigan, J.A, Verschueren, K.H.G, Murshudov, G.N, Wilkinson, A.J. | Deposit date: | 2001-05-16 | Release date: | 2001-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Structure of the Bacillus Cell Fate Determinant Spoiiaa in Phosphorylated and Unphosphorylated Forms Structure, 9, 2001
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2WR2
| structure of influenza H2 avian hemagglutinin with avian receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HEMAGGLUTININ, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Liu, J, Stevens, D.J, Haire, L.F, Walker, P.A, Coombs, P.J, Russell, R.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2009-08-29 | Release date: | 2009-09-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | From the Cover: Structures of Receptor Complexes Formed by Hemagglutinins from the Asian Influenza Pandemic of 1957. Proc.Natl.Acad.Sci.USA, 106, 2009
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6Z03
| DNA Topoisomerase | Descriptor: | DNA topoisomerase I | Authors: | Takahashi, T.S, Gadelle, D, Forterre, P, Mayer, C, Petrella, S. | Deposit date: | 2020-05-07 | Release date: | 2021-11-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Topoisomerase I (TOP1) dynamics: conformational transition from open to closed states. Nat Commun, 13, 2022
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