3LPJ
 
 | | Structure of BACE Bound to SCH743641 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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6UD7
 | | Crystal structure of full-length human DCAF15-DDB1(deltaBPB)-DDA1-RBM39 in complex with indisulam | | Descriptor: | DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1,DNA damage-binding protein 1, ... | | Authors: | Bussiere, D.E, Shu, W, Xie, L, Knapp, M. | | Deposit date: | 2019-09-18 | | Release date: | 2019-12-18 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of indisulam-mediated RBM39 recruitment to DCAF15 E3 ligase complex.
Nat.Chem.Biol., 16, 2020
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6U99
 | | Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58 | | Descriptor: | 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid, Heat shock protein HSP 90-alpha | | Authors: | Cuesta, A, Wan, X, Taunton, J. | | Deposit date: | 2019-09-06 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
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6U6C
 | | Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK2-bound form | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ... | | Authors: | Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-29 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.402 Å) | | Cite: | Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Protein Sci., 29, 2020
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6U5M
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5FU8
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | | Deposit date: | 2016-01-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
To be Published
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5FOR
 | | Cryptic TIR | | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, PENTAETHYLENE GLYCOL, PHOSPHOINOSITIDE 3-KINASE ADAPTER PROTEIN 1 | | Authors: | Halabi, S, Gay, N.J, Moncrieffe, M.C. | | Deposit date: | 2015-11-25 | | Release date: | 2016-12-07 | | Last modified: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the Toll/Interleukin-1 Receptor (TIR) Domain of the B-cell Adaptor That Links Phosphoinositide Metabolism with the Negative Regulation of the Toll-like Receptor (TLR) Signalosome.
J. Biol. Chem., 292, 2017
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7M6F
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7M6G
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7M6I
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7M6E
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7M6H
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7M6D
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5FYE
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | | Deposit date: | 2016-03-07 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
To be Published
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5FNT
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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6U6W
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6U9A
 | | Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5 | | Descriptor: | 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride, Heat shock protein HSP 90-alpha | | Authors: | Cuesta, A, Wan, X, Taunton, J. | | Deposit date: | 2019-09-07 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
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6U8O
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6SW9
 | | IC2A model of cryo-EM structure of a full archaeal ribosomal translation initiation complex devoid of aIF1 in P. abyssi | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Coureux, P.-D, Mechulam, Y, Schmitt, E. | | Deposit date: | 2019-09-20 | | Release date: | 2020-02-19 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Cryo-EM study of an archaeal 30S initiation complex gives insights into evolution of translation initiation.
Commun Biol, 3, 2020
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5I3A
 | | Crystal Structure of tyrosinase from Bacillus megaterium with configuration A of hydroquinone inhibitor in the active site | | Descriptor: | Tyrosinase, ZINC ION, benzene-1,4-diol | | Authors: | Kanteev, M, Deri, B, Adir, N, Fishman, A. | | Deposit date: | 2016-02-10 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The unravelling of the complex pattern of tyrosinase inhibition.
Sci Rep, 6, 2016
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5I13
 | | Endonuclease inhibitor 2 bound to influenza strain H1N1 polymerase acidic subunit N-terminal region at pH 7.0 | | Descriptor: | 4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Fudo, S, Yamamoto, N, Nukaga, M, Odagiri, T, Tashiro, M, Hoshino, T. | | Deposit date: | 2016-02-05 | | Release date: | 2016-02-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Two Distinctive Binding Modes of Endonuclease Inhibitors to the N-Terminal Region of Influenza Virus Polymerase Acidic Subunit
Biochemistry, 55, 2016
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5I3B
 | | Crystal Structure of tyrosinase from Bacillus megaterium with configuration B of hydroquinone inhibitor in the active site | | Descriptor: | Tyrosinase, ZINC ION, benzene-1,4-diol | | Authors: | Kanteev, M, Deri, B, Adir, N, Fishman, A. | | Deposit date: | 2016-02-10 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The unravelling of the complex pattern of tyrosinase inhibition.
Sci Rep, 6, 2016
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6SWD
 | | IC2 body model of cryo-EM structure of a full archaeal ribosomal translation initiation complex devoid of aIF1 in P. abyssi | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S11, 30S ribosomal protein S12, ... | | Authors: | Coureux, P.-D, Mechulam, Y, Schmitt, E. | | Deposit date: | 2019-09-20 | | Release date: | 2020-02-19 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM study of an archaeal 30S initiation complex gives insights into evolution of translation initiation.
Commun Biol, 3, 2020
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5FTS
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | | Deposit date: | 2016-01-14 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa.
To be Published
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6T37
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Glucose-1-phosphate thymidylyltransferase, ... | | Authors: | Alphey, M.S, Xiao, G, Westwood, J.N. | | Deposit date: | 2019-10-10 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.079 Å) | | Cite: | Next generation Glucose-1-phosphate thymidylyltransferase (RmlA) inhibitors: An extended SAR study to direct future design.
Bioorg.Med.Chem., 50, 2021
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