7S0Y
 
 | | Structures of TcdB in complex with Cdc42 | | Descriptor: | Cell division control protein 42 homolog, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Zheng, L, Rongsheng, J, Peng, C. | | Deposit date: | 2021-08-31 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B.
Sci Adv, 7, 2021
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6G4C
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6IZ5
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7A6I
 | | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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3BAZ
 | | Structure of hydroxyphenylpyruvate reductase from coleus blumei in complex with NADP+ | | Descriptor: | Hydroxyphenylpyruvate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Janiak, V, Klebe, G, Petersen, M, Heine, A. | | Deposit date: | 2007-11-09 | | Release date: | 2008-11-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and substrate docking of a hydroxy(phenyl)pyruvate reductase from the higher plant Coleus blumei Benth
Acta Crystallogr.,Sect.D, 66, 2010
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7A6J
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6K
 | | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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6IZ6
 | | Crystal Structure Analysis of TRIC counter-ion channels in calcium release | | Descriptor: | CALCIUM ION, Trimeric intracellular cation channel type B-B | | Authors: | Liu, X.L, Wang, X.H, Su, M, Hendrickson, W.A, Chen, Y.H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.293 Å) | | Cite: | Structural basis for activity of TRIC counter-ion channels in calcium release.
Proc.Natl.Acad.Sci.USA, 116, 2019
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3BGB
 | | HIV-1 protease in complex with a isobutyl decorated oligoamine | | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
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7AFW
 | | Beta-Catenin in complex with compound 6 | | Descriptor: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile, Catenin beta-1 | | Authors: | Boettcher, J, Kessler, D. | | Deposit date: | 2020-09-21 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.814 Å) | | Cite: | Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods.
Chemmedchem, 16, 2021
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3BZ3
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5DR6
 | | Aurora A Kinase in Complex with AA30 and JNJ-7706621 in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.534 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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3PBD
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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6G9E
 | | Crystal structure of immunomodulatory active chitinase from Trichuris suis - TsES1 - 6 molecules in ASU | | Descriptor: | 1,2-ETHANEDIOL, Immunomodulatory active chitinase | | Authors: | Malecki, P.H, Balster, K, Hartmann, S, Weiss, M.S, Heinemann, U. | | Deposit date: | 2018-04-10 | | Release date: | 2019-04-24 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Helminth-Derived Chitinase Structurally Similar to Mammalian Chitinase Displays Immunomodulatory Properties in Inflammatory Lung Disease.
J Immunol Res, 2021, 2021
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3KK6
 | | Crystal Structure of Cyclooxygenase-1 in complex with celecoxib | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, CITRATE ANION, ... | | Authors: | Sidhu, R.S. | | Deposit date: | 2009-11-04 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3PBZ
 | | Endothiapepsin in complex with a fragment | | Descriptor: | 4-(diethylamino)benzohydrazide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2010-10-21 | | Release date: | 2011-10-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3PDF
 | | Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C | | Descriptor: | 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, B, Laine, D. | | Deposit date: | 2010-10-22 | | Release date: | 2011-10-26 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of novel cyanamide-based inhibitors of cathepsin C.
Acs Med.Chem.Lett., 2, 2011
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7RWK
 | | Structure of Cap5 from Asticcacaulis sp. | | Descriptor: | MAGNESIUM ION, SAVED domain-containing protein, ZINC ION | | Authors: | Huang, R.H, Fatma, S, Chakravarti, A. | | Deposit date: | 2021-08-20 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Molecular mechanisms of the CdnG-Cap5 antiphage defense system employing 3',2'-cGAMP as the second messenger.
Nat Commun, 12, 2021
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7RWM
 | | Structure of Cap5 from Lactococcus lactis | | Descriptor: | SAVED domain-containing protein, ZINC ION | | Authors: | Huang, R.H, Fatma, S, Chakravarti, A. | | Deposit date: | 2021-08-20 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Molecular mechanisms of the CdnG-Cap5 antiphage defense system employing 3',2'-cGAMP as the second messenger.
Nat Commun, 12, 2021
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7RWS
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6SKC
 | | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK3448330A | | Descriptor: | 4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]benzenecarboximidamide, BENZAMIDINE, GLYCEROL, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-08-15 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
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6F8A
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3I6N
 | | Mode of Binding of the Tuberculosis Prodrug Isoniazid to Peroxidases: Crystal Structure of Bovine Lactoperoxidase with Isoniazid at 2.7 Resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIAZENYLCARBONYL)PYRIDINE, CALCIUM ION, ... | | Authors: | Singh, A.K, Kumar, R.P, Pandey, N, Singh, N, Sinha, M, Bhushan, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2009-07-07 | | Release date: | 2009-10-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mode of binding of the tuberculosis prodrug isoniazid to heme peroxidases: binding studies and crystal structure of bovine lactoperoxidase with isoniazid at 2.7 A resolution.
J.Biol.Chem., 285, 2010
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7AP2
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound LeuS7HMDDA | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-10-15 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synthesis and Biological Evaluation of 1,3-Dideazapurine-Like 7-Amino-5-Hydroxymethyl-Benzimidazole Ribonucleoside Analogues as Aminoacyl-tRNA Synthetase Inhibitors.
Molecules, 25, 2020
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7SHF
 | | Cryo-EM structure of GPR158 coupled to the RGS7-Gbeta5 complex | | Descriptor: | (2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CHOLESTEROL, ... | | Authors: | Patil, D.N, Singh, S, Singh, A.K, Martemyanov, K.A. | | Deposit date: | 2021-10-08 | | Release date: | 2021-12-01 | | Last modified: | 2022-01-19 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structure of human GPR158 receptor coupled to the RGS7-G beta 5 signaling complex.
Science, 375, 2022
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