4BQ0
 
 | | Pseudomonas aeruginosa beta-alanine:pyruvate aminotransferase holoenzyme without divalent cations on dimer-dimer interface | | Descriptor: | BETA-ALANINE--PYRUVATE TRANSAMINASE, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Isupov, M.N, Lebedev, A.A, Westlake, A, Sayer, C, Littlechild, J.A. | | Deposit date: | 2013-05-29 | | Release date: | 2013-06-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Space-Group and Origin Ambiguity in Macromolecular Structures with Pseudo-Symmetry and its Treatment with the Program Zanuda.
Acta Crystallogr.,Sect.D, 70, 2014
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4AA4
 | | P38ALPHA MAP KINASE BOUND TO CMPD 22 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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4AA0
 | | P38ALPHA MAP KINASE BOUND TO CMPD 2 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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4A9Y
 | | P38ALPHA MAP KINASE BOUND TO CMPD 8 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-29 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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7ECY
 | | EV-D68 in complex with 2H12 Fab (State 3) | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Xu, C, Cong, Y. | | Deposit date: | 2021-03-13 | | Release date: | 2021-03-31 | | Last modified: | 2021-06-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections.
Nat Commun, 12, 2021
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7EBZ
 | | EV-D68 in complex with 2H12 Fab (state S1) | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Xu, C, Cong, Y. | | Deposit date: | 2021-03-11 | | Release date: | 2021-03-31 | | Last modified: | 2021-06-02 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections.
Nat Commun, 12, 2021
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7EBR
 | | EV-D68 in complex with 2H12 Fab (state S2) | | Descriptor: | 2H12 Fab heavy chain, 2H12 Fab light chain, Capsid protein VP1, ... | | Authors: | Xu, C, Cong, Y. | | Deposit date: | 2021-03-10 | | Release date: | 2021-03-31 | | Last modified: | 2021-06-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections.
Nat Commun, 12, 2021
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7EC5
 | | EV-D68 in complex with 8F12 Fab | | Descriptor: | 8F12 Fab heavy chain, 8F12 Fab light chain, Capsid protein VP1, ... | | Authors: | Xu, C, Cong, Y. | | Deposit date: | 2021-03-11 | | Release date: | 2021-03-31 | | Last modified: | 2021-06-02 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections.
Nat Commun, 12, 2021
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7BKG
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (2) | | Descriptor: | 5,6-dihydro-2-imino-2H,4H-thiazolo(5,4,3-IJ)quinoline, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.326 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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7BLE
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3) | | Descriptor: | 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2021-01-18 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.809 Å) | | Cite: | Novel Inhibitors of Nicotinamide- N -Methyltransferase for the Treatment of Metabolic Disorders.
Molecules, 26, 2021
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4BGH
 | | Crystal Structure of CDK2 in complex with pan-CDK Inhibitor | | Descriptor: | 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Luecking, U, Jautelat, R, Krueger, M, Brumby, T, Lienau, P, Schaefer, M, Briem, H, Schulze, J, Hillisch, A, Reichel, A, Siemeister, G. | | Deposit date: | 2013-03-26 | | Release date: | 2013-09-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Lab Oddity Prevails: Discovery of Pan-Cdk Inhibitor (R)- S-Cyclopropyl-S-(4-{[4-{[(1R,2R)-2-Hydroxy-1-Methylpropyl]Oxy}-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}Phenyl)Sulfoximide (Bay 1000394) for the Treatment of Cancer.
Chemmedchem, 8, 2013
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4AAC
 | | P38ALPHA MAP KINASE BOUND TO CMPD 29 | | Descriptor: | CHLORIDE ION, MITOGEN-ACTIVATED PROTEIN KINASE 14, N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-12-01 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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4AOI
 | | Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile | | Descriptor: | 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | | Deposit date: | 2012-03-27 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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4AA5
 | | P38ALPHA MAP KINASE BOUND TO CMPD 33 | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE | | Authors: | Gerhardt, S, Hargreaves, D. | | Deposit date: | 2011-11-30 | | Release date: | 2012-05-16 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases
Bioorg.Med.Chem.Lett., 22, 2012
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4AP7
 | | Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol | | Descriptor: | 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Wickersham, J. | | Deposit date: | 2012-03-30 | | Release date: | 2012-09-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
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7C7H
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7C3G
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-1, SULFATE ION, ... | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2020-05-12 | | Release date: | 2021-03-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.
Bioorg.Med.Chem.Lett., 38, 2021
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7FCZ
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | Descriptor: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-07-15 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7FD0
 | | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | | Descriptor: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-07-15 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7W0G
 | | Human PPAR delta ligand binding domain in complex with a synthetic agonist H11 | | Descriptor: | 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta | | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | | Deposit date: | 2021-11-18 | | Release date: | 2022-02-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.443 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Triazolone Derivatives as Potent PPAR alpha / delta Dual Agonists for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
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7WKX
 | | IL-17A in complex with the humanized antibody HB0017 | | Descriptor: | ACETIC ACID, Heavy chain of HB0017 Fab, Interleukin-17A, ... | | Authors: | Xu, J, Zhu, X, He, Y. | | Deposit date: | 2022-01-12 | | Release date: | 2022-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural and functional insights into a novel pre-clinical-stage antibody targeting IL-17A for treatment of autoimmune diseases.
Int.J.Biol.Macromol., 202, 2022
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7WGZ
 | | SARS-CoV-2 spike glycoprotein trimer in open state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies
Cell Discov, 8, 2022
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7WGY
 | | SARS-CoV-2 spike glycoprotein trimer in Intermediate state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies
Cell Discov, 8, 2022
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7WGV
 | | SARS-CoV-2 spike glycoprotein trimer in closed state | | 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-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | | Deposit date: | 2021-12-29 | | Release date: | 2023-01-04 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies
Cell Discov, 8, 2022
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7VTV
 | | Crystal structure of PDE8A catalytic domain in complex with 15 | | Descriptor: | 2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ... | | Authors: | Wu, X.-N, Zhou, Q, Huang, Y.-D, Li, Z, Wu, Y, Luo, H.-B. | | Deposit date: | 2021-10-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
To Be Published
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