5US4
 
 | | Crystal structure of human KRAS G12D mutant in complex with GDP | | Descriptor: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Tran, T, Kaplan, A, Stockwell, B.R, Tong, L. | | Deposit date: | 2017-02-13 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Multivalent Small-Molecule Pan-RAS Inhibitors.
Cell, 168, 2017
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7OEP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
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6O5Y
 | | Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, Cytochrome P450 1A1, NITRATE ION, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2019-03-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Drug Metab.Dispos., 48, 2020
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8G0L
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4FXA
 | | Crystal structure of the complex of Ribosome inactivating protein from Momordica balsamina with N-acetyl arginine at 1.7 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, N-ALPHA-L-ACETYL-ARGININE, ... | | Authors: | Singh, A, Pandey, S, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-07-03 | | Release date: | 2012-07-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the complex of Ribosome inactivating protein from Momordica balsamina with N-acetyl arginine at 1.7 Angstrom resolution
To be Published
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6M01
 | | The structure of HitB-HitD complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, N-[2-(acetylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Miyanaga, A, Kurihara, S, Kudo, F, Eguchi, T. | | Deposit date: | 2020-02-19 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Characterization of Complex of Adenylation Domain and Carrier Protein by Using Pantetheine Cross-Linking Probe.
Acs Chem.Biol., 15, 2020
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4FZ9
 | | Crystal structure of the complex of Ribosome inactivating protein from Momordica Balsamina with disaccharide, N-Acetylglucosamine (beta-1, 4) Mannose at 1.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Yamini, S, Pandey, S, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-07-06 | | Release date: | 2012-08-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the complex of Ribosome inactivating protein from Momordica Balsamina with disaccharide, N-Acetylglucosamine (beta-1, 4) Mannose at 1.7 A resolution
To be Published
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4XXS
 | | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Parris, K.D, Pandit, J. | | Deposit date: | 2015-01-30 | | Release date: | 2015-04-01 | | Last modified: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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1AQM
 | | ALPHA-AMYLASE FROM ALTEROMONAS HALOPLANCTIS COMPLEXED WITH TRIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-AMYLASE, CALCIUM ION, ... | | Authors: | Aghajari, N, Haser, R. | | Deposit date: | 1997-07-31 | | Release date: | 1999-03-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of the psychrophilic alpha-amylase from Alteromonas haloplanctis in its native form and complexed with an inhibitor.
Protein Sci., 7, 1998
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5LGJ
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7N3V
 | | Crystal structure of Mycobacterium smegmatis LmcA | | Descriptor: | GLYCEROL, LmcA, SULFATE ION | | Authors: | Patel, O, Lucet, I, Panjikar, S. | | Deposit date: | 2021-06-02 | | Release date: | 2022-04-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structure of the putative cell-wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis.
Acta Crystallogr D Struct Biol, 78, 2022
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5NAK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with the enzyme substrate L-kynurenine | | Descriptor: | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Taylor, M, Mowat, C.G, Rowland, P. | | Deposit date: | 2017-02-28 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
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5NA5
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-02-27 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
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8BHD
 | | N-terminal domain of Plasmodium berghei glutamyl-tRNA synthetase (Tbxo4 derivative crystal structure) | | Descriptor: | GLYCEROL, Glutamate--tRNA ligase, SULFATE ION, ... | | Authors: | Benas, P, Jaramillo Ponce, J.R, Legrand, P, Frugier, M, Sauter, C. | | Deposit date: | 2022-10-31 | | Release date: | 2023-01-25 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Solution X-ray scattering highlights discrepancies in Plasmodium multi-aminoacyl-tRNA synthetase complexes.
Protein Sci., 32, 2023
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5TQ8
 | | Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin | | Descriptor: | Tyrosine-protein kinase JAK2, {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone | | Authors: | Chrencik, J, Jones, P. | | Deposit date: | 2016-10-23 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.
J. Med. Chem., 60, 2017
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2PIY
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7NFR
 | | Fujian capmidlink domain in complex with Nb8194 | | Descriptor: | GLYCEROL, NB8194, Polymerase basic protein 2, ... | | Authors: | Keown, J.R, Grimes, J.M, Fodor, E. | | Deposit date: | 2021-02-07 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
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7NFQ
 | | Fujian capmidlink domain in complex with Nb8193 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Nb8193, ... | | Authors: | Keown, J.R, Grimes, J.M, Fodor, E. | | Deposit date: | 2021-02-07 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
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2J6C
 | | crystal structure of AFV3-109, a highly conserved protein from crenarchaeal viruses | | Descriptor: | AFV3-109, GLYCEROL | | Authors: | Keller, J, Leulliot, N, Cambillau, C, Campanacci, V, Porciero, S, Prangishvili, D, Cortez, D, Quevillon-Cheruel, S, Van Tilbeurgh, H. | | Deposit date: | 2006-09-27 | | Release date: | 2007-02-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal Structure of Afv3-109, a Highly Conserved Protein from Crenarchaeal Viruses.
Virol J., 4, 2007
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2GK4
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6U9S
 | | Crystal structure of human CD81 large extracellular loop in complex with 5A6 Fab | | Descriptor: | 5A6 FAB Heavy Chain, 5A6 FAB Light Chain, CD81 antigen, ... | | Authors: | Susa, K.J, Seegar, T.C.M, Blacklow, S.C.B, Kruse, A.C. | | Deposit date: | 2019-09-09 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A dynamic interaction between CD19 and the tetraspanin CD81 controls B cell co-receptor trafficking.
Elife, 9, 2020
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6E7K
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7PZ1
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | | Authors: | Scaletti, E.R, Helleday, T, Stenmark, P. | | Deposit date: | 2021-10-11 | | Release date: | 2022-11-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
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6BH3
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