6RN8
 
 | | RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate | | Descriptor: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Convery, M.A, Haile, P.A. | | Deposit date: | 2019-05-08 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
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6Y6D
 | | Tubulin-7-Aminonoscapine complex | | Descriptor: | (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Oliva, M.A, Prota, A.E, Rodriguez-Salarichs, J, Gu, W, Bennani, Y.L, Jimenez-Barbero, J, Canales, A, Steinmetz, M.O, Diaz, J.F. | | Deposit date: | 2020-02-26 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Noscapine Activation for Tubulin Binding.
J.Med.Chem., 63, 2020
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8ANO
 | | Fucosylated mixed-chirality linear peptide FHP8 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Personne, H, Stocker, A, Reymond, J.-L. | | Deposit date: | 2022-08-05 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide.
J.Med.Chem., 66, 2023
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6KYA
 | | Crystal structure of human TLR8 in complex TH1027 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol, ... | | Authors: | Tanji, H, Sakaniwa, K, Ohto, U, Shimizu, T. | | Deposit date: | 2019-09-17 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Rationally Designed Small-Molecule Inhibitors Targeting an Unconventional Pocket on the TLR8 Protein-Protein Interface.
J.Med.Chem., 63, 2020
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8ANR
 | | Fucosylated alternate chirality linear peptide FHP30 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.6 Angstrom resolution. | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Personne, H, Stocker, A, Reymond, J.-L. | | Deposit date: | 2022-08-05 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide.
J.Med.Chem., 66, 2023
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8AOO
 | | Fucosylated mixed-chirality linear peptide FHP31 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.2 Angstrom resolution. | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Personne, H, Stocker, A, Reymond, J.-L. | | Deposit date: | 2022-08-08 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide.
J.Med.Chem., 66, 2023
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8AN9
 | | Fucosylated mixed-chirality linear peptide FHP5 bound to the fucose binding lectin LecB PA-IIL from Pseudomonas aeruginosa at 1.3 Angstrom resolution. | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Personne, H, Stocker, A, Reymond, J.-L. | | Deposit date: | 2022-08-04 | | Release date: | 2023-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.273 Å) | | Cite: | To Fold or Not to Fold: Diastereomeric Optimization of an alpha-Helical Antimicrobial Peptide.
J.Med.Chem., 66, 2023
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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8V2F
 | | Crystal structure of IRAK4 kinase domain with compound 9 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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8V1O
 | | Crystal structure of IRAK4 kinase domain with compound 4 | | Descriptor: | CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ... | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-21 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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8V2L
 | | Crystal structure of IRAK4 kinase domain with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide | | Authors: | Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N. | | Deposit date: | 2023-11-22 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
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6J8Q
 | | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 | | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Li, G.-B, Liu, S. | | Deposit date: | 2019-01-21 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.787 Å) | | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
J.Med.Chem., 62, 2019
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6RNA
 | | RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol | | Descriptor: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2 | | Authors: | Convery, M.A, Haile, P.A. | | Deposit date: | 2019-05-08 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
J.Med.Chem., 62, 2019
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7O0L
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) | | Descriptor: | 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-26 | | Release date: | 2021-09-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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8T7Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-23 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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5AF9
 | | Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-20 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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5AFY
 | | Thrombin in complex with 3-chloro-benzamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-27 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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5AFZ
 | | Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-01-27 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why.
J.Med.Chem., 58, 2015
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6USZ
 | | Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Vigers, G.P, Smith, D.J. | | Deposit date: | 2019-10-28 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
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6PNA
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6PNH
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6POA
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.809 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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7AH4
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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7AH6
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 | | Descriptor: | 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2020-09-24 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
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