6Z2Z
 
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6Z2U
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6ZSX
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6ZSW
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8Q8N
 | | Crystal structure of human GPX4-U46C-I129S-L130S | | Descriptor: | Phospholipid hydroperoxide glutathione peroxidase | | Authors: | Bostock, M.J, Mourao, A, Napolitano, V, Sattler, M, Conrad, M, Popowicz, G. | | Deposit date: | 2023-08-18 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An ultra-rare variant of GPX4 reveals the structural basis to avert neurodegeneration
To Be Published
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6BZ2
 | | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-12-22 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants.
ChemMedChem, 13, 2018
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5ODX
 | | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | | Descriptor: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Schuetz, D. | | Deposit date: | 2017-07-07 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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5NYH
 | | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | | Descriptor: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | | Authors: | Amaral, M. | | Deposit date: | 2017-05-11 | | Release date: | 2018-04-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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7MJU
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4ZDJ
 | | Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with two UTP molecules | | Descriptor: | CTP synthase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Bellinzoni, M, Barilone, N, Alzari, P.M. | | Deposit date: | 2015-04-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
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4ZDI
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4ZDK
 | | Crystal structure of the M. tuberculosis CTP synthase PyrG in complex with UTP, AMP-PCP and oxonorleucine | | Descriptor: | 5-OXO-L-NORLEUCINE, CTP synthase, MAGNESIUM ION, ... | | Authors: | Bellinzoni, M, Barilone, N, Alzari, P.M. | | Deposit date: | 2015-04-17 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG.
Chem.Biol., 22, 2015
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6DHC
 | | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Mesecar, A.D, Lendy, E.K. | | Deposit date: | 2018-05-19 | | Release date: | 2018-07-25 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
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5LLF
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5LDB
 | | Crystal Structure of Polyphosphate Kinase from Meiothermus ruber bound to ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Gerhardt, S, Einsle, O, Kemper, F, Schwarzer, N. | | Deposit date: | 2016-06-24 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5LCD
 | | Structure of Polyphosphate Kinase from Meiothermus ruber bound to AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gerhardt, S, Einsle, O, Kemper, F, Schwarzer, N. | | Deposit date: | 2016-06-21 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5LD1
 | | Crystal Structure of Polyphosphate Kinase from Meiothermus ruber bound to ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Gerhardt, S, Einsle, O, Kemper, F, Schwarzer, N. | | Deposit date: | 2016-06-23 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5LL0
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5LLB
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5LC9
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5MAQ
 | | Crystal Structure of Polyphosphate Kinase from Meiothermus ruber bound to ADP and PPi | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PYROPHOSPHATE, ... | | Authors: | Gerhardt, S, Einsle, O, Kemper, F, Schwarzer, N. | | Deposit date: | 2016-11-04 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5NEU
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5NE4
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5NED
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5NER
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