6JDR
 
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6BT0
 | | CRYSTAL STRUCTURE OF RHEB IN COMPLEX WITH COMPOUND NR1 | | Descriptor: | 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid, GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mahoney, S.J. | | Deposit date: | 2017-12-04 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A small molecule inhibitor of Rheb selectively targets mTORC1 signaling.
Nat Commun, 9, 2018
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5N48
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5L3O
 | | Crystal Structure of Human Carbonic Anhydrase II in Complex with a Quinoline Oligoamide Foldamer | | Descriptor: | Aromatic foldamer, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Jewginski, M, Langlois d'Estaintot, B, Granier, T, Huc, Y. | | Deposit date: | 2016-05-24 | | Release date: | 2017-03-01 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Self-Assembled Protein-Aromatic Foldamer Complexes with 2:3 and 2:2:1 Stoichiometries.
J. Am. Chem. Soc., 139, 2017
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4RZL
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8A7F
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Batra-Safferling, R, Arinkin, V, Granzin, J. | | Deposit date: | 2022-06-21 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis)
To Be Published
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6BGZ
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 2-((2-chlorophenyl)(2-(1-methyl-1H-imidazol-2-yl)ethoxy)methyl)-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (Compound N47) | | Descriptor: | 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, Lysine-specific demethylase 5A, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-10-29 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.688 Å) | | Cite: | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6W6X
 | | Crystal Structure of ABLE Apo-protein | | Descriptor: | ACETATE ION, De novo designed ABLE protein, SULFATE ION | | Authors: | Polizzi, N.F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-08-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.297 Å) | | Cite: | A defined structural unit enables de novo design of small-molecule-binding proteins.
Science, 369, 2020
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4S36
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6SLW
 | | Fragment AZ-004 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-methyl-5-phenyl-thiophene-2-carboximidamide, WW domain-containing transcription regulator protein 1 | | Authors: | Ottmann, C, Wolter, M, Guillory, X, Leysen, S, Genet, S, Somsen, B, Patel, J, Castaldi, P. | | Deposit date: | 2019-08-20 | | Release date: | 2020-06-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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5FCD
 | | Crystal structure of MccD protein | | Descriptor: | CHLORIDE ION, MccD, UNK-UNK-UNK-MSE-UNK, ... | | Authors: | Nocek, B, Jedrzejczak, R, Anderson, W.F, Severinov, K, Dubiley, S, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-12-15 | | Release date: | 2015-12-30 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of MccD protein.
To Be Published
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4TRN
 | | STRUCTURE OF INHA FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED TO NADH | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, INHA, ... | | Authors: | Chollet, A, Julien, S, Mourey, L, Maveyraud, L. | | Deposit date: | 2014-06-17 | | Release date: | 2015-04-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the enoyl-ACP reductase of Mycobacterium tuberculosis (InhA) in the apo-form and in complex with the active metabolite of isoniazid pre-formed by a biomimetic approach.
J.Struct.Biol., 190, 2015
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6SNQ
 | | Crystal structures of human PGM1 isoform 2 | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, Phosphoglucomutase-1, ZINC ION | | Authors: | Backe, P.H, Laerdahl, J.K, Kittelsen, L.S, Dalhus, B, Morkrid, L, Bjoras, M. | | Deposit date: | 2019-08-27 | | Release date: | 2020-04-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis for substrate and product recognition in human phosphoglucomutase-1 (PGM1) isoform 2, a member of the alpha-D-phosphohexomutase superfamily.
Sci Rep, 10, 2020
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5NC9
 | | Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with (2S)-2,6-diamino-N-hydroxyhexanamide | | Descriptor: | (2~{S})-2,6-bis(azanyl)-~{N}-oxidanyl-hexanamide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | Giastas, P, Andreou, A, Eliopoulos, E.E. | | Deposit date: | 2017-03-03 | | Release date: | 2018-02-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structures of the Peptidoglycan N-Acetylglucosamine Deacetylase Bc1974 and Its Complexes with Zinc Metalloenzyme Inhibitors.
Biochemistry, 57, 2018
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6BVC
 | | Crystal structure of AAC(3)-Ia in complex with coenzyme A | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Aminoglycoside-(3)-N-acetyltransferase, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Savchenko, A, Joachimiak, A, Satchell, K, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-12-12 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.808 Å) | | Cite: | To be published
To Be Published
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5EJZ
 | | Bacterial Cellulose Synthase Product-Bound State | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-deoxy-2-fluoro-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), ... | | Authors: | Morgan, J.L.W, Zimmer, J. | | Deposit date: | 2015-11-02 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Observing cellulose biosynthesis and membrane translocation in crystallo.
Nature, 531, 2016
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5LFS
 | | Lambda-[Ru(bpy)2(dppz)]2+ bound to brominated DNA | | Descriptor: | BARIUM ION, CHLORIDE ION, DNA (5'-D(*(CBR)P*GP*GP*C)-3'), ... | | Authors: | Hall, J.P, Cardin, C.J. | | Deposit date: | 2016-07-04 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Guanine Can Direct Binding Specificity of Ru-dipyridophenazine (dppz) Complexes to DNA through Steric Effects.
Chemistry, 23, 2017
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6C9A
 | | Cryo-EM structure of mouse TPC1 channel in the PtdIns(3,5)P2-bound state | | Descriptor: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | She, J, Guo, J, Chen, Q, Bai, X, Jiang, Y. | | Deposit date: | 2018-01-25 | | Release date: | 2018-04-04 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into the voltage and phospholipid activation of the mammalian TPC1 channel.
Nature, 556, 2018
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6W8E
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6WAR
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6BKZ
 | | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | | Descriptor: | (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2017-11-09 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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5FLY
 | | The FhuD protein from S.pseudintermedius | | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Malito, E. | | Deposit date: | 2015-10-29 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Crystal Structure of Fhud at 1.6 Angstrom Resolution: A Ferrichrome-Binding Protein from the Animal and Human Pathogen Staphylococcus Pseudintermedius
Acta Crystallogr.,Sect.F, 72, 2016
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6VKD
 | | Crystal Structure of Inhibitor JNJ-36689282 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one, CHLORIDE ION, Prefusion RSV F (DS-Cav1), ... | | Authors: | McLellan, J.S. | | Deposit date: | 2020-01-20 | | Release date: | 2020-05-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 3-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl}methyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one (JNJ-53718678), a Potent and Orally Bioavailable Fusion Inhibitor of Respiratory Syncytial Virus.
J.Med.Chem., 63, 2020
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6IMH
 | | Solution Structure of Bicyclic Peptide pb-18 | | Descriptor: | (ACE)-GLY-CYS-PRO-CYS-GLU-PRO-SER-TYR-LEU-CYS-PRO-TRP-LEU-PRO-GLY-CYS-(NH2) | | Authors: | Yao, H, Lin, P, Zha, J, Zha, M, Zhao, Y, Wu, C. | | Deposit date: | 2018-10-22 | | Release date: | 2019-08-28 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Ordered and Isomerically Stable Bicyclic Peptide Scaffolds Constrained through Cystine Bridges and Proline Turns.
Chembiochem, 20, 2019
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6VIX
 | | BRD4_Bromodomain2 complex with pyrrolopyridone compound 18 | | Descriptor: | 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Longenecker, K.L, Park, C.H, Qiu, W. | | Deposit date: | 2020-01-14 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.116 Å) | | Cite: | Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
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