6IM6
| Crystal structure of PDE4D complexed with a novel inhibitor | Descriptor: | 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | Deposit date: | 2018-10-22 | Release date: | 2019-10-23 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent. J.Med.Chem., 62, 2019
|
|
5YOJ
| Structure of A17 HIV-1 Protease in Complex with Inhibitor KNI-1657 | Descriptor: | (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, A17 HIV-1 protease, GLYCEROL | Authors: | Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y. | Deposit date: | 2017-10-29 | Release date: | 2018-07-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine. J. Med. Chem., 61, 2018
|
|
6IMT
| Crystal structure of PDE4D complexed with a novel inhibitor | Descriptor: | (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | Deposit date: | 2018-10-23 | Release date: | 2019-10-23 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.483 Å) | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent. J.Med.Chem., 62, 2019
|
|
6J56
| Crystal structure of Myosin VI CBD in complex with Tom1 MBM | Descriptor: | Peptide from Target of Myb protein 1, Unconventional myosin-VI | Authors: | Hu, S, Pan, L. | Deposit date: | 2019-01-10 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Structure of Myosin VI/Tom1 complex reveals a cargo recognition mode of Myosin VI for tethering. Nat Commun, 10, 2019
|
|
6J1F
| Crystal structure of HypX from Aquifex aeolicus in complex with Tetrahydrofolic acid | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, COENZYME A, GLYCEROL, ... | Authors: | Muraki, N, Aono, S. | Deposit date: | 2018-12-28 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFe-hydrogenase. Commun Biol, 2, 2019
|
|
6CY8
| Crystal structure of FAD-dependent dehydrogenase | Descriptor: | 4'-PHOSPHOPANTETHEINE, Alpha/beta hydrolase fold protein, Butyryl-CoA dehydrogenase, ... | Authors: | Agarwal, V. | Deposit date: | 2018-04-05 | Release date: | 2019-01-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.729 Å) | Cite: | Insights into Thiotemplated Pyrrole Biosynthesis Gained from the Crystal Structure of Flavin-Dependent Oxidase in Complex with Carrier Protein. Biochemistry, 58, 2019
|
|
6PJD
| HIV-1 Protease NL4-3 WT in Complex with LR2-32 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
6PJM
| HIV-1 Protease NL4-3 WT in Complex with LR2-35 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
6J2C
| Yeast proteasome in translocation competent state (C3-a) | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | Authors: | Cong, Y. | Deposit date: | 2019-01-01 | Release date: | 2019-03-13 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations. Mol. Cell, 73, 2019
|
|
6PJG
| HIV-1 Protease NL4-3 WT in Complex with LR3-97 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
6PJC
| HIV-1 Protease NL4-3 WT in Complex with LR4-41 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.965 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
|
|
4NP3
| Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine, CD44 antigen, ... | Authors: | Liu, L.K, Finzel, B. | Deposit date: | 2013-11-20 | Release date: | 2014-04-16 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors. J.Med.Chem., 57, 2014
|
|
6J1J
| Crystal structure of HypX from Aquifex aeolicus, A392F-I419F variant in complex with Tetrahydrofolic acid | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, COENZYME A, GLYCEROL, ... | Authors: | Muraki, N, Aono, S. | Deposit date: | 2018-12-28 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFe-hydrogenase. Commun Biol, 2, 2019
|
|
4IDT
| Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | Descriptor: | 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Liu, J, Sudom, A, Wang, Z. | Deposit date: | 2012-12-13 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibiting NF-KB-inducing kinase (NIK): Discovery, structure-based design, synthesis, structure activity relationship, and co-crystal structures Bioorg.Med.Chem.Lett., 23, 2013
|
|
4NP2
| Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline, CD44 antigen, ... | Authors: | Liu, L.K, Finzel, B. | Deposit date: | 2013-11-20 | Release date: | 2014-04-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors. J.Med.Chem., 57, 2014
|
|
1A6E
| THERMOSOME-MG-ADP-ALF3 COMPLEX | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | Authors: | Ditzel, L, Loewe, J, Stock, D, Stetter, K.-O, Huber, H, Huber, R, Steinbacher, S. | Deposit date: | 1998-02-24 | Release date: | 1999-03-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of the thermosome, the archaeal chaperonin and homolog of CCT. Cell(Cambridge,Mass.), 93, 1998
|
|
6J2X
| Yeast proteasome in resting state (C1-a) | Descriptor: | 26S PROTEASE REGULATORY SUBUNIT 4 HOMOLOG, 26S PROTEASOME REGULATORY SUBUNIT RPN5, 26S proteasome complex subunit SEM1, ... | Authors: | Cong, Y. | Deposit date: | 2019-01-03 | Release date: | 2019-03-13 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations. Mol. Cell, 73, 2019
|
|
1A6D
| THERMOSOME FROM T. ACIDOPHILUM | Descriptor: | THERMOSOME (ALPHA SUBUNIT), THERMOSOME (BETA SUBUNIT) | Authors: | Ditzel, L, Loewe, J, Stock, D, Stetter, K.-O, Huber, H, Huber, R, Steinbacher, S. | Deposit date: | 1998-02-24 | Release date: | 1999-03-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structure of the thermosome, the archaeal chaperonin and homolog of CCT. Cell(Cambridge,Mass.), 93, 1998
|
|
5YJO
| |
6MVZ
| Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A. | Descriptor: | Linear precursor of pseudoxylallemycin A, trifluoroacetic acid | Authors: | Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J. | Deposit date: | 2018-10-29 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (0.83 Å) | Cite: | Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A. Org.Biomol.Chem., 17, 2019
|
|
6PYE
| Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | Descriptor: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-07-29 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.480003 Å) | Cite: | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups. J.Med.Chem., 63, 2020
|
|
6T46
| Structure of the Rap conjugation gene regulator of the plasmid pLS20 in complex with the Phr* peptide | Descriptor: | CHLORIDE ION, Quorum-sensing secretion protein (processed), Response regulator aspartate phosphatase, ... | Authors: | Crespo, I, Bernardo, N, Meijer, W.J.J, Boer, D.R. | Deposit date: | 2019-10-12 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Inactivation of the dimeric RappLS20 anti-repressor of the conjugation operon is mediated by peptide-induced tetramerization. Nucleic Acids Res., 48, 2020
|
|
4OON
| Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid) | Descriptor: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid, Penicillin-binding protein 1A | Authors: | Han, S, Caspers, N, Knafels, J.D. | Deposit date: | 2014-02-03 | Release date: | 2014-05-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria. J.Med.Chem., 57, 2014
|
|
4XZL
| Crystal structure of human AKR1B10 complexed with NADP+ and JF0049 | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 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 (1.7 Å) | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
|
|
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
|
|