6RRM
 
 | | Crystal structure of LdtMt2 from Mycobacterium tuberculosis bound to Ebselen | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, GLYCEROL, ... | | Authors: | Brem, J, Lohans, C, Schofield, C. | | Deposit date: | 2019-05-20 | | Release date: | 2019-08-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen.
Chem.Commun.(Camb.), 55, 2019
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6RYJ
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3QWQ
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3QUS
 | | Crystal Structure of N10-Formyltetrahydrofolate Synthetase with ATPgS | | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Formate--tetrahydrofolate ligase, MALEIC ACID, ... | | Authors: | Celeste, L.R, Chai, G, Bielak, M, Lovelace, L.L, Lebioda, L. | | Deposit date: | 2011-02-24 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Crystal Strucutre of N10-Formyltetrahydrofolate Synthetase with ATPgS
To be Published
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3QY3
 | | PA2801 protein, a putative Thioesterase from Pseudomonas aeruginosa | | Descriptor: | CHLORIDE ION, Thioesterase | | Authors: | Osipiuk, J, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-03-02 | | Release date: | 2011-03-16 | | Last modified: | 2012-10-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure and activity of the Pseudomonas aeruginosa hotdog-fold thioesterases PA5202 and PA2801.
Biochem.J., 444, 2012
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6RP0
 | | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | | Descriptor: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | | Authors: | Coste, F, Goffinont, S, Castaing, B. | | Deposit date: | 2019-05-13 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights.
Int J Mol Sci, 21, 2020
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3QWR
 | | Crystal structure of IL-23 in complex with an adnectin | | Descriptor: | ADNECTIN, Interleukin-12 subunit beta, Interleukin-23 subunit alpha, ... | | Authors: | Wei, A, Sheriff, S. | | Deposit date: | 2011-02-28 | | Release date: | 2012-02-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structures of adnectin/protein complexes reveal an expanded binding footprint.
Structure, 20, 2012
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6RV1
 | | human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | | Authors: | Giardina, G, Cutruzzola, F, Cellini, B, Mirco, D. | | Deposit date: | 2019-05-30 | | Release date: | 2020-04-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cycloserine enantiomers are reversible inhibitors of human alanine:glyoxylate aminotransferase: implications for Primary Hyperoxaluria type 1.
Biochem.J., 476, 2019
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3RY9
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6RWC
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3RZ1
 | | Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide, ... | | Authors: | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-11 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
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3RU3
 | | Crystal structure of tm0922, a fusion of a domain of unknown function and ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Thermotoga maritima soaked with NADPH and ATP. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE, MAGNESIUM ION, ... | | Authors: | Shumilin, I.A, Cymborowski, M, Lesley, S.A, Minor, W. | | Deposit date: | 2011-05-04 | | Release date: | 2011-06-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Identification of unknown protein function using metabolite cocktail screening.
Structure, 20, 2012
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3S06
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6S69
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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3RUY
 | | Crystal Structure of the Ornithine-oxo acid transaminase RocD from Bacillus anthracis | | Descriptor: | Ornithine aminotransferase | | Authors: | Anderson, S.M, Wawrzak, Z, Brunzelle, J.S, Onopriyenko, O, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-05-05 | | Release date: | 2011-05-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of the Ornithine-oxo acid transaminase RocD from Bacillus anthracis
To be Published
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6S07
 | | Structure of formylglycine-generating enzyme at 1.04 A in complex with copper and substrate reveals an acidic pocket for binding and acti-vation of molecular oxygen. | | Descriptor: | Abz-ALA-THR-THR-PRO-LEU-CYS-GLY-PRO-SER-ARG-ALA-SER-ILE-LEU-SER-GLY-ARG, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Leisinger, F, Miarzlou, D.A, Seebeck, F.P. | | Deposit date: | 2019-06-14 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Structure of formylglycine-generating enzyme in complex with copper and a substrate reveals an acidic pocket for binding and activation of molecular oxygen.
Chem Sci, 10, 2019
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3RVG
 | | Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor | | Descriptor: | 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Lim, J, Taoka, B, Otte, R.D, Spencer, K, Dinsmore, C.J, Altman, M.D, Chan, G, Rosenstein, C, Sharma, S, Su, H.P, Szewczak, A.A, Xu, L, Yin, H, Zugay-Murphy, J, Marshall, C.G, Young, J.R. | | Deposit date: | 2011-05-06 | | Release date: | 2012-03-21 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Discovery of 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitors of Janus kinase 2 (JAK2) for the treatment of myeloproliferative disorders.
J.Med.Chem., 54, 2011
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3RZ5
 | | Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-pentyl-4-sulfamoylbenzamide, ... | | Authors: | Snyder, P.W, Bai, S, Heroux, A, Whitesides, G.W. | | Deposit date: | 2011-05-11 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fluoroalkyl and alkyl chains have similar hydrophobicities in binding to the "hydrophobic wall" of carbonic anhydrase.
J.Am.Chem.Soc., 133, 2011
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6S5R
 | | Cfucosylated second generation peptide dendrimer SBD6 bound to Fucose binding Lectin LecB (PA-IIL) from Pseudomonas aeruginosa at 2.08 Angstrom resolution, incomplete structure | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin, ... | | Authors: | Baeriswyl, S, Stocker, A, Reymond, J.-L. | | Deposit date: | 2019-07-02 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | X-Ray Crystal Structure of a Second Generation Peptide Dendrimer in Complex with Pseudomonas aeruginosa Lectin LecB
Helv.Chim.Acta, 2019
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8DIC
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8DIF
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8DIH
 | | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | | Descriptor: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | | Authors: | Singh, I, Shoichet, B.K. | | Deposit date: | 2022-06-29 | | Release date: | 2023-06-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
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8DIG
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8DII
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8DIE
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