3QM1
| CRYSTAL STRUCTURE OF THE LACTOBACILLUS JOHNSONII CINNAMOYL ESTERASE LJ0536 S106A MUTANT IN COMPLEX WITH ETHYLFERULATE, Form II | Descriptor: | CHLORIDE ION, Cinnamoyl esterase, SODIUM ION, ... | Authors: | Stogios, P.J, Lai, K.K, Vu, C, Xu, X, Cui, H, Molloy, S, Gonzalez, C.F, Yakunin, A, Savchenko, A. | Deposit date: | 2011-02-03 | Release date: | 2011-08-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.817 Å) | Cite: | An Inserted alpha/beta Subdomain Shapes the Catalytic Pocket of Lactobacillus johnsonii Cinnamoyl Esterase Plos One, 6, 2011
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3QUF
| The structure of a family 1 extracellular solute-binding protein from Bifidobacterium longum subsp. infantis | Descriptor: | ACETIC ACID, Extracellular solute-binding protein, family 1, ... | Authors: | Cuff, M.E, Xu, X, Cui, H, Chin, S, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2011-02-23 | Release date: | 2011-05-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The structure of a family 1 extracellular solute-binding protein from Bifidobacterium longum subsp. infantis TO BE PUBLISHED
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3QVO
| Structure of a Rossmann-fold NAD(P)-binding family protein from Shigella flexneri. | Descriptor: | 5-MERCAPTO-2-NITRO-BENZOIC ACID, NmrA family protein | Authors: | Cuff, M.E, Xu, X, Cui, H, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2011-02-25 | Release date: | 2011-06-01 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of a Rossmann-fold NAD(P)-binding family protein from Shigella flexneri. TO BE PUBLISHED
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3R1W
| Crystal structure of a carbonic anhydrase from a crude oil degrading psychrophilic library | Descriptor: | carbonic anhydrase | Authors: | Petit, P, Xu, X, Cui, H, Brown, G, Dong, A, Savchenko, A, Yakunin, A.F. | Deposit date: | 2011-03-11 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of a carbonic anhydrase from a crude oil degrading psychrophilic library To be Published
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5M2B
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2YOG
| Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- alpha-deoxythymidine inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea, THYMIDYLATE KINASE | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YOH
| Plasmodium falciparum thymidylate kinase in complex with a urea-alpha- deoxythymidine inhibitor | Descriptor: | 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophenyl)urea, THYMIDYLATE KINASE | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YOF
| Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- beta-deoxythymidine inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea, ACETATE ION, THYMIDYLATE KINASE, ... | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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5NPP
| 2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | Deposit date: | 2017-04-18 | Release date: | 2017-07-12 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6WTS
| CryoEM structure of the C. sordellii lethal toxin TcsL in complex with SEMA6A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SEMA6A, ... | Authors: | Kucharska, I, Rubinstein, J.L, Julien, J.P. | Deposit date: | 2020-05-03 | Release date: | 2020-07-08 | Last modified: | 2020-08-05 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Recognition of Semaphorin Proteins by P. sordellii Lethal Toxin Reveals Principles of Receptor Specificity in Clostridial Toxins. Cell, 182, 2020
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5NPK
| 1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA | Descriptor: | CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A, ... | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | Deposit date: | 2017-04-17 | Release date: | 2017-07-12 | Last modified: | 2018-10-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6QX1
| 2.7A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA. | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
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6QX2
| 3.4A structure of benzoisoxazole 3 with S.aureus DNA gyrase and DNA | Descriptor: | (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D. | Deposit date: | 2019-03-06 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-guided design of antibacterials that allosterically inhibit DNA gyrase. Bioorg.Med.Chem.Lett., 29, 2019
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8DNN
| Crystal structure of neutralizing antibody 80 in complex with SARS-CoV-2 receptor binding domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 80 FAB HEAVY CHAIN, 80 FAB LIGHT CHAIN, ... | Authors: | Muthuraman, K, Kucharska, I, Ivanochko, D, Julien, J.P. | Deposit date: | 2022-07-11 | Release date: | 2023-05-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (3.12 Å) | Cite: | A multi-specific, multi-affinity antibody platform neutralizes sarbecoviruses and confers protection against SARS-CoV-2 in vivo. Sci Transl Med, 15, 2023
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6FK0
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4HEB
| The Crystal structure of Maf protein of Bacillus subtilis | Descriptor: | Septum formation protein Maf, UNKNOWN ATOM OR ION | Authors: | Dong, A, Dombrovski, L, Brown, G, Flick, R, Tchigvintsev, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Iakounine, A, Min, J, Wu, H, Structural Genomics Consortium (SGC) | Deposit date: | 2012-10-03 | Release date: | 2012-10-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Biochemical and structural studies of conserved maf proteins revealed nucleotide pyrophosphatases with a preference for modified nucleotides. Chem.Biol., 20, 2013
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7RMD
| Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide, Bromodomain-containing protein 4 | Authors: | Stachowski, T.R, Fischer, M. | Deposit date: | 2021-07-27 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors. Eur.J.Med.Chem., 251, 2023
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7RN2
| Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4 | Authors: | Stachowski, T.R, Fischer, M. | Deposit date: | 2021-07-28 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors. Eur.J.Med.Chem., 251, 2023
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2P5X
| Crystal structure of Maf domain of human N-acetylserotonin O-methyltransferase-like protein | Descriptor: | N-acetylserotonin O-methyltransferase-like protein, PHOSPHATE ION | Authors: | Min, J, Wu, H, Dombrovski, L, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | Deposit date: | 2007-03-16 | Release date: | 2007-03-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biochemical and structural studies of conserved maf proteins revealed nucleotide pyrophosphatases with a preference for modified nucleotides. Chem.Biol., 20, 2013
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7O52
| CD22 d6-d7 in complex with Fab m971 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CD22 d6-d7 Ig domains, GLYCEROL, ... | Authors: | Ereno-Orbea, J, Sicard, T, Julien, J.P. | Deposit date: | 2021-04-07 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structural details of monoclonal antibody m971 recognition of the membrane-proximal domain of CD22. J.Biol.Chem., 297, 2021
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7O4Y
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2MA4
| Solution NMR Structure of yahO protein from Salmonella typhimurium, Northeast Structural Genomics Consortium (NESG) Target StR106 | Descriptor: | Putative periplasmic protein | Authors: | Eletsky, A, Zhang, Q, Liu, G, Wang, H, Nwosu, C, Cunningham, K, Ma, L, Xiao, R, Liu, J, Baran, M.C, Swapna, G, Acton, T.B, Rost, B, Montelione, G.T, Szyperski, T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2013-06-27 | Release date: | 2013-08-28 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO. Plos One, 9, 2014
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4O0R
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4O0Y
| Back pocket flexibility provides group-II PAK selectivity for type 1 kinase inhibitors | Descriptor: | 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol, Serine/threonine-protein kinase PAK 4 | Authors: | Rouge, L, Tam, C, Wang, W. | Deposit date: | 2013-12-14 | Release date: | 2014-02-12 | Last modified: | 2014-02-26 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors. J.Med.Chem., 57, 2014
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4O0T
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