5IZC
 
 | | Trypanosoma brucei PTR1 in complex with inhibitor F032 | | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Pozzi, C, Landi, G, Di Pisa, F, Mangani, S. | | Deposit date: | 2016-03-25 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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4FH8
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8GDJ
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8GDK
 | | Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151 | | Descriptor: | (3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Nguyen, D.N, Pazgier, M. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of HIV-1 LM/HT CLADE A/E CRF01 GP120 Core in Complex with TFH-II-151
To Be Published
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3D5Q
 | | Crystal Structure of 11b-HSD1 in Complex with Triazole Inhibitor | | Descriptor: | 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P.C. | | Deposit date: | 2008-05-16 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1.
Bioorg.Med.Chem., 16, 2008
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5FDO
 | | Mcl-1 complexed with small molecule inhibitor | | Descriptor: | 3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhao, B. | | Deposit date: | 2015-12-16 | | Release date: | 2016-03-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
J.Med.Chem., 59, 2016
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5JNM
 | | Crystal structure of MtlD from Staphylococcus aureus at 1.7-Angstrom resolution | | Descriptor: | Mannitol-1-phosphate 5-dehydrogenase, SULFATE ION | | Authors: | Ta, H.M, Nguyen, T, Kim, T, Kim, K.K. | | Deposit date: | 2016-04-30 | | Release date: | 2017-11-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Targeting Mannitol Metabolism as an Alternative Antimicrobial Strategy Based on the Structure-Function Study of Mannitol-1-Phosphate Dehydrogenase in Staphylococcus aureus.
Mbio, 10, 2019
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3LC2
 | | Crystal Structure of Thioacyl-Glyceraldehyde-3-phosphate dehydrogenase 1(GAPDH 1) from methicillin resistant Staphylococcus aureus MRSA252 | | Descriptor: | CHLORIDE ION, GLYCERALDEHYDE-3-PHOSPHATE, GLYCEROL, ... | | Authors: | Mukherjee, S, Dutta, D, Saha, B, Das, A.K. | | Deposit date: | 2010-01-09 | | Release date: | 2010-08-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism.
J.Mol.Biol., 401, 2010
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7QSD
 | | Bovine complex I in the active state at 3.1 A | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-03-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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3LC1
 | | Crystal Structure of H178N mutant of Glyceraldehyde-3-phosphate-dehydrogenase 1 (GAPDH 1) from Staphylococcus aureus MRSA252 complexed with NAD at 2.0 angstrom resolution. | | Descriptor: | GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mukherjee, S, Dutta, D, Saha, B, Das, A.K. | | Deposit date: | 2010-01-09 | | Release date: | 2010-08-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism.
J.Mol.Biol., 401, 2010
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6YEH
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in apo form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Glutamate dehydrogenase 1, POTASSIUM ION | | Authors: | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | Deposit date: | 2020-03-24 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
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6EG9
 | | IRAK4 in complex with Ponatinib | | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, COBALT (II) ION, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Wang, L, Wu, H. | | Deposit date: | 2018-08-19 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.414 Å) | | Cite: | Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor-associated kinase 4 (IRAK4).
J.Biol.Chem., 294, 2019
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8SW5
 | | Protein Phosphatase 1 in complex with PP1-specific Phosphatase targeting peptide (PhosTAP) version 1 | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, PP1-specific Phosphatase-Targeting Peptide version 1, ... | | Authors: | Choy, M.S, Peti, W, Page, R. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | A protein phosphatase 1 specific phos phatase ta rgeting p eptide (PhosTAP) to identify the PP1 phosphatome.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6Q5V
 | | 1-Cys SiPrx, a Prx6-family 1-Cys peroxiredoxin of the thermoacidophilic archaeon Sulfolobus islandicus | | Descriptor: | Peroxiredoxin | | Authors: | Stroobants, S, Maes, D, Peeters, E, van Molle, I. | | Deposit date: | 2018-12-09 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.747 Å) | | Cite: | Structure of the Prx6-subfamily 1-Cys peroxiredoxin from Sulfolobus islandicus.
Acta Crystallogr.,Sect.F, 75, 2019
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5FTG
 | | Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a) | | Descriptor: | 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA | | Authors: | Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C. | | Deposit date: | 2016-01-13 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1)
Sci.Rep., 6, 2016
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4YJL
 | | Crystal structure of APC-ARM in complexed with Amer1-A2 | | Descriptor: | 1,2-ETHANEDIOL, APC membrane recruitment protein 1, Adenomatous polyposis coli protein | | Authors: | Zhang, Z, Xiao, Y, Wu, G. | | Deposit date: | 2015-03-03 | | Release date: | 2016-03-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of the APC-ARM domain in complexes with discrete Amer1/WTX fragments reveal that it uses a consensus mode to recognize its binding partners
Cell Discov, 1, 2015
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9C6X
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:01 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, NACHT, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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9C6W
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:06 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 (2 molecules/asymmetric unit) | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, CHLORIDE ION, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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4XZH
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZI
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4S2N
 | | OXA-48 in complex with Avibactam at pH 8.5 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | King, D.T, Strynadka, N.C.J. | | Deposit date: | 2015-01-21 | | Release date: | 2015-02-25 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Mechanism of Avibactam-Mediated beta-Lactamase Inhibition.
ACS Infect Dis, 1, 2015
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4S2K
 | | OXA-48 in complex with Avibactam at pH 7.5 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | King, D.T, Strynadka, N.C.J. | | Deposit date: | 2015-01-20 | | Release date: | 2015-02-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Mechanism of Avibactam-Mediated beta-Lactamase Inhibition.
ACS Infect Dis, 1, 2015
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4S2I
 | | CTX-M-15 in complex with Avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | King, D.T, Strynadka, N.C.J. | | Deposit date: | 2015-01-20 | | Release date: | 2015-02-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular Mechanism of Avibactam-Mediated beta-Lactamase Inhibition.
ACS Infect Dis, 1, 2015
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7O1X
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7MOG
 | | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 5-PCF2 Am-InsP5, an analogue of 5-InsP7 | | Descriptor: | (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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