8BYJ
 
 | | The structures of Ace2 in complex with bicyclic peptide inhibitor | | Descriptor: | 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one, ALA-CYS-VAL-ARG-SER-HIS-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA, Processed angiotensin-converting enzyme 2, ... | | Authors: | Brear, P, Lulla, A, Harman, M, Dods, R, Chen, L, Bezerra, G, Demydchuk, Y, Stanway, S, Hyvonen, M. | | Deposit date: | 2022-12-13 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Guided Chemical Optimization of Bicyclic Peptide ( Bicycle ) Inhibitors of Angiotensin-Converting Enzyme 2.
J.Med.Chem., 66, 2023
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6BCK
 | | Crystal Structure of Broadly Neutralizing Antibody N49P7 in Complex with HIV-1 Clade AE strain 93TH057 gp120 core. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, N49P7 Fab heavy chain of N29P7 IgG, ... | | Authors: | Tolbert, W.D, Gohain, N, Pazgier, M. | | Deposit date: | 2017-10-20 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of Near-Pan-neutralizing Antibodies against HIV-1 by Deconvolution of Plasma Humoral Responses.
Cell, 173, 2018
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7SVK
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8TFR
 | | Apo Fab from C10-S66K antibody | | Descriptor: | Heavy chain from Fab of C10_S66K antibody, Immunoglobulin G-binding protein G, Light chain from Fab of C10_S66K antibody | | Authors: | Pholcharee, T, Wilson, I.A. | | Deposit date: | 2023-07-11 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | An Engineered Human-Antibody Fragment with Fentanyl Pan-Specificity That Reverses Carfentanil-Induced Respiratory Depression.
Acs Chem Neurosci, 14, 2023
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4RPV
 | | co-crystal structure of Pim1 with compound 3 | | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Huang, X. | | Deposit date: | 2014-10-31 | | Release date: | 2015-02-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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8UDT
 | | The X-RAY co-crystal structure of human FGFR3 and KIN-3248 | | Descriptor: | 3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide, D-MALATE, Fibroblast growth factor receptor 3 | | Authors: | Tyhonas, J.S, Arnold, L.D, Cox, J, Franovic, A, Gardiner, E, Grandinetti, K, Kania, R, Kanouni, T, Lardy, M, Li, C, Martin, E.S, Miller, N, Mohan, A, Murphy, E.A, Perez, M, Soroceanu, L, Timple, N, Uryu, S, Womble, S, Kaldor, S.W. | | Deposit date: | 2023-09-29 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.829 Å) | | Cite: | Discovery of KIN-3248, An Irreversible, Next Generation FGFR Inhibitor for the Treatment of Advanced Tumors Harboring FGFR2 and/or FGFR3 Gene Alterations.
J.Med.Chem., 67, 2024
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7D64
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6CV4
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6BTJ
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6CV2
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7TZ7
 | | PI3K alpha in complex with an inhibitor | | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Tang, J. | | Deposit date: | 2022-02-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
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6CV3
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6CV1
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6CVB
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6CV5
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1UTN
 | | Trypsin specificity as elucidated by LIE calculations, X-ray structures and association constant measurements | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BENZYLAMINE, CALCIUM ION, ... | | Authors: | Leiros, H.-K.S, Brandsdal, B.O, Andersen, O.A, Os, V, Leiros, I, Helland, R, Otlewski, J, Willassen, N.P, Smalas, A.O. | | Deposit date: | 2003-12-09 | | Release date: | 2004-01-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements
Protein Sci., 13, 2004
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2JOA
 | | HtrA1 bound to an optimized peptide: NMR assignment of PDZ domain and ligand resonances | | Descriptor: | Peptide H1-C1, Serine protease HTRA1 | | Authors: | Runyon, S.T, Zhang, Y, Appleton, B.A, Sazinksy, S.L, Wu, P, Pan, B, Wiesmann, C, Skelton, N.J, Sidhu, S.S. | | Deposit date: | 2007-03-01 | | Release date: | 2007-11-20 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Structural and functional analysis of the PDZ domains of human HtrA1 and HtrA3
Protein Sci., 16, 2007
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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6CEZ
 | | Crystal Structure of Rabbit Anti-HIV-1 gp120 V2 Fab 16C2 in complex with V2 peptide ConB | | Descriptor: | HIV-1 gp120 V2 Peptide Con B, Heavy chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2, Light chain of Fab fragment of rabbit anti-HIV1 gp120 V2 mAb 16C2 | | Authors: | Kong, X, Pan, R. | | Deposit date: | 2018-02-13 | | Release date: | 2018-09-12 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Select gp120 V2 domain specific antibodies derived from HIV and SIV infection and vaccination inhibit gp120 binding to alpha 4 beta 7.
PLoS Pathog., 14, 2018
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3SD5
 | | Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine | | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2011-06-08 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012
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1N6J
 | | Structural basis of sequence-specific recruitment of histone deacetylases by Myocyte Enhancer Factor-2 | | Descriptor: | 5'-D(*AP*GP*CP*TP*AP*TP*TP*TP*AP*TP*AP*AP*GP*C)-3', 5'-D(*GP*CP*TP*TP*AP*TP*AP*AP*AP*TP*AP*GP*CP*T)-3', Calcineurin-binding protein Cabin 1, ... | | Authors: | Han, A, Pan, F, Stroud, J.C, Youn, H.D, Liu, J.O, Chen, L. | | Deposit date: | 2002-11-11 | | Release date: | 2003-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sequence-specific recruitment of transcriptional co-repressor Cabin1 by myocyte enhancer factor-2
Nature, 422, 2003
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5J5Q
 | | AMP-PNP-stabilized ATPase domain of topoisomerase IV from Streptococcus pneumoniae, complex type II | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*AP*TP*AP*TP*AP*TP*AP*TP*GP*C)-3'), DNA topoisomerase 4 subunit B, MAGNESIUM ION, ... | | Authors: | Laponogov, I, Pan, X.-S, Skamrova, G, Umrekar, T, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2016-04-03 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Trapping of the transport-segment DNA by the ATPase domains of a type II topoisomerase.
Nat Commun, 9, 2018
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5J5P
 | | AMP-PNP-stabilized ATPase domain of topoisomerase IV from Streptococcus pneumoniae, complex type I | | Descriptor: | DNA (5'-D(*GP*CP*GP*CP*GP*C)-3'), DNA topoisomerase 4 subunit B, MAGNESIUM ION, ... | | Authors: | Laponogov, I, Pan, X.-S, Skamrova, G, Umrekar, T, Fisher, L.M, Sanderson, M.R. | | Deposit date: | 2016-04-03 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Trapping of the transport-segment DNA by the ATPase domains of a type II topoisomerase.
Nat Commun, 9, 2018
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6V1N
 | | CSP1-E1A-cyc(Dap6E10) | | Descriptor: | Competence-stimulating peptide type 1 | | Authors: | Yang, Y. | | Deposit date: | 2019-11-20 | | Release date: | 2020-01-08 | | Last modified: | 2020-02-05 | | Method: | SOLUTION NMR | | Cite: | Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae.
Proc.Natl.Acad.Sci.USA, 117, 2020
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