8BJG
 
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6YY6
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-04 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6QQW
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6D97
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6QR3
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.614 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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7JNZ
 | | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Andring, J.T, McKenna, R. | | Deposit date: | 2020-08-05 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.289 Å) | | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
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6YYC
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-04 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.274 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6QRG
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | SULFATE ION, [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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6KAM
 | | Crystal structure of FKRP in complex with Ba ion, CDP-ribtol, and sugar acceptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, BARIUM ION, ... | | Authors: | Kuwabara, N. | | Deposit date: | 2019-06-23 | | Release date: | 2020-01-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Crystal structures of fukutin-related protein (FKRP), a ribitol-phosphate transferase related to muscular dystrophy.
Nat Commun, 11, 2020
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8BN6
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL3021 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-morpholin-4-yl-1,3-benzothiazole-6-carboxylic acid, CALCIUM ION, DNA gyrase subunit B | | Authors: | Durcik, M, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2022-11-12 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus .
J.Med.Chem., 66, 2023
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6GY0
 | | mPI3Kd IN COMPLEX WITH AZ3 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide | | Authors: | Petersen, J. | | Deposit date: | 2018-06-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | A class of highly selective inhibitors bind to an active state of PI3K gamma.
Nat.Chem.Biol., 15, 2019
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5VLL
 | | Short PCSK9 delta-P' complex with peptide Pep3 | | Descriptor: | ACE-THR-VAL-PHE-THR-SER-TRP-GLU-GLU-TYR-LEU-ASP-TRP-VAL-NH2, CALCIUM ION, CYS-PHE-ILE-PRO-TRP-ASN-LEU-GLN-ARG-ILE-GLY-LEU-LEU-CYS, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a cryptic peptide-binding site on PCSK9 and design of antagonists.
Nat. Struct. Mol. Biol., 24, 2017
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6QRX
 | | X-ray radiation dose series on xylose isomerase - 3.88 MGy | | Descriptor: | 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, MAGNESIUM ION, ... | | Authors: | Taberman, H, Bury, C.S, van der Woerd, M.J, Snell, E.H, Garman, E.F. | | Deposit date: | 2019-02-19 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structural knowledge or X-ray damage? A case study on xylose isomerase illustrating both.
J.Synchrotron Radiat., 26, 2019
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6GP6
 | | MamM CTD - Copper form | | Descriptor: | BETA-MERCAPTOETHANOL, COPPER (II) ION, Magnetosome protein MamM | | Authors: | Barber-Zucker, S, Zarivach, R. | | Deposit date: | 2018-06-05 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.146 Å) | | Cite: | MamM CTD - Copper form
To Be Published
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7Q0X
 | | Bovine Trypsin co-crystallized with V(IV)OSO4 and pic | | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | | Authors: | Santos, M.F.A, Fernandes, A.C.P, Correia, I, Sciortino, G, Garribba, E, Santos-Silva, T, Pessoa, J.C. | | Deposit date: | 2021-10-16 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Binding of V IV O 2+ , V IV OL, V IV OL 2 and V V O 2 L Moieties to Proteins: X-ray/Theoretical Characterization and Biological Implications.
Chemistry, 28, 2022
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8BFC
 | | Binary structure of 14-3-3s and RND3 phosphopeptide | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Somsen, B.A, Ottmann, C. | | Deposit date: | 2022-10-24 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Reversible Dual-Covalent Molecular Locking of the 14-3-3/ERR gamma Protein-Protein Interaction as a Molecular Glue Drug Discovery Approach.
J.Am.Chem.Soc., 145, 2023
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6Z0Q
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 2 | | Descriptor: | Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION, ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.535 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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7Q0U
 | | Lysozyme soaked with V(IV)OSO4 and bipy | | Descriptor: | 2,2'-bipyridine, ACETATE ION, CHLORIDE ION, ... | | Authors: | Santos, M.F.A, Fernandes, A.C.P, Correia, I, Sciortino, G, Garribba, E, Santos-Silva, T, Pessoa, J.C. | | Deposit date: | 2021-10-16 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Binding of V IV O 2+ , V IV OL, V IV OL 2 and V V O 2 L Moieties to Proteins: X-ray/Theoretical Characterization and Biological Implications.
Chemistry, 28, 2022
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5VKB
 | | Ethylene forming enzyme in complex with manganese, 2-oxoglutarate and argininamide | | Descriptor: | 2-OXOGLUTARIC ACID, 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ARGININEAMIDE, ... | | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | | Deposit date: | 2017-04-21 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.139 Å) | | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist.
J. Am. Chem. Soc., 139, 2017
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8BRA
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6YXL
 | | Crystal structure of ACPA F3 | | Descriptor: | ACPA F3 Fab fragment - heavy chain, ACPA F3 Fab fragment - light chain, GLYCEROL, ... | | Authors: | Ge, C, Holmdahl, R. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Surface Ig variable domain glycosylation affects autoantigen binding and acts as threshold for human autoreactive B cell activation.
Sci Adv, 8, 2022
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7Q0V
 | | Lysozyme soaked with V(IV)OSO4 and phen | | Descriptor: | 1,10-PHENANTHROLINE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Santos, M.F.A, Fernandes, A.C.P, Correia, I, Sciortino, G, Garribba, E, Santos-Silva, T, Pessoa, J.C. | | Deposit date: | 2021-10-16 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Binding of V IV O 2+ , V IV OL, V IV OL 2 and V V O 2 L Moieties to Proteins: X-ray/Theoretical Characterization and Biological Implications.
Chemistry, 28, 2022
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8BJN
 | | Ternary structure of 14-3-3s, ERRg phosphopeptide and dual-reactive compound 6 | | Descriptor: | 14-3-3 protein sigma, 3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide, CHLORIDE ION, ... | | Authors: | Somsen, B.A, Ottmann, C. | | Deposit date: | 2022-11-04 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Reversible Dual-Covalent Molecular Locking of the 14-3-3/ERR gamma Protein-Protein Interaction as a Molecular Glue Drug Discovery Approach.
J.Am.Chem.Soc., 145, 2023
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6QZU
 | | Getah virus macro domain | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Non-structural polyprotein | | Authors: | Ferreira Ramos, A.S, Sulzenbacher, G, Coutard, B. | | Deposit date: | 2019-03-12 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Snapshots of ADP-ribose bound to Getah virus macro domain reveal an intriguing choreography.
Sci Rep, 10, 2020
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8BIZ
 | | Cystathionine gamma-lyase from Toxoplasma gondii in complex with cysteine | | Descriptor: | CYSTEINE, Cystathionine beta-lyase, putative, ... | | Authors: | Fernandez-Rodriguez, C, Conter, C, Oyenarte, I, Favretto, F, Quintana, I, Martinez-Chantar, M.L, Astegno, A, Martinez-Cruz, L.A. | | Deposit date: | 2022-11-02 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.891 Å) | | Cite: | Structural basis of the inhibition of cystathionine gamma-lyase from Toxoplasma gondii by propargylglycine and cysteine.
Protein Sci., 32, 2023
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