4CTC
 
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17- dihydro-1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecin-15(10H)-one | | Descriptor: | (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CLI
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CNH
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine | | Descriptor: | 3-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy]-5-(1-methyl-1H-1,2,3-triazol-5-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-22 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CMT
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine | | Descriptor: | 3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-17 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CMO
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide | | Descriptor: | 2-[(1R)-1-{[3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl]oxy}ethyl]-4-fluoro-N-methylbenzamide, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-16 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CMU
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one | | Descriptor: | (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-17 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CLJ
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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4CTB
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile | | Descriptor: | (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-03-12 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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8K8T
 | | Structure of CUL3-RBX1-KLHL22 complex | | Descriptor: | Cullin-3, Kelch-like protein 22 | | Authors: | Wang, W, Ling, L, Dai, Z, Zuo, P, Yin, Y. | | Deposit date: | 2023-07-31 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | A conserved N-terminal motif of CUL3 contributes to assembly and E3 ligase activity of CRL3 KLHL22.
Nat Commun, 15, 2024
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8K9I
 | | Structure of CUL3-RBX1-KLHL22 complex without CUL3 NA motif | | Descriptor: | Cullin-3, E3 ubiquitin-protein ligase RBX1, N-terminally processed, ... | | Authors: | Wang, W, Ling, L, Dai, Z, Zuo, P, Yin, Y. | | Deposit date: | 2023-08-01 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | A conserved N-terminal motif of CUL3 contributes to assembly and E3 ligase activity of CRL3 KLHL22.
Nat Commun, 15, 2024
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1AGJ
 | | EPIDERMOLYTIC TOXIN A FROM STAPHYLOCOCCUS AUREUS | | Descriptor: | EPIDERMOLYTIC TOXIN A | | Authors: | Cavarelli, J. | | Deposit date: | 1997-03-25 | | Release date: | 1997-09-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structure of Staphylococcus aureus epidermolytic toxin A, an atypic serine protease, at 1.7 A resolution.
Structure, 5, 1997
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8P9Y
 | | SARS-CoV-2 S protein S:D614G mutant in 3-down with binding site of an entry inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, ... | | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | | Deposit date: | 2023-06-06 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
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8P99
 | | SARS-CoV-2 S-protein:D614G mutant in 1-up conformation | | 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 protein S1,Spike glycoprotein | | Authors: | Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L. | | Deposit date: | 2023-06-05 | | Release date: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
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6F25
 | | Crystal structure of human acetylcholinesterase in complex with C35. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dias, J, Nachon, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.05199647 Å) | | Cite: | New evidence for dual binding site inhibitors of acetylcholinesterase as improved drugs for treatment of Alzheimer's disease.
Neuropharmacology, 155, 2019
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8POJ
 | | TEAD2 in complex with an inhibitor | | Descriptor: | 4-fluoranyl-2-[(3-phenylphenyl)amino]benzoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Guichou, J.F. | | Deposit date: | 2023-07-05 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Bioorg.Med.Chem.Lett., 95, 2023
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8PON
 | | TEAD2 in complex with an inhibitor | | Descriptor: | 4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Guichou, J.F. | | Deposit date: | 2023-07-05 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Bioorg.Med.Chem.Lett., 95, 2023
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8POM
 | | TEAD2 in complex with an inhibitor | | Descriptor: | 2-[[3-(2-phenylethoxy)phenyl]amino]pyridine-3-carboxylic acid, GLYCEROL, Transcriptional enhancer factor TEF-4 | | Authors: | Guichou, J.F. | | Deposit date: | 2023-07-05 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings.
Bioorg.Med.Chem.Lett., 95, 2023
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6XTU
 | | FULL-LENGTH LTTR LYSG FROM CORYNEBACTERIUM GLUTAMICUM | | Descriptor: | Lysine export transcriptional regulatory protein LysG | | Authors: | Hofmann, E, Syberg, F, Schlicker, C, Eggeling, L, Schendzielorz, G. | | Deposit date: | 2020-01-16 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Engineering and application of a biosensor with focused ligand specificity.
Nat Commun, 11, 2020
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6XTV
 | | FULL-LENGTH LTTR LYSG FROM CORYNEBACTERIUM GLUTAMICUM WITH BOUND EFFECTOR ARG | | Descriptor: | ARGININE, Lysine export transcriptional regulatory protein LysG | | Authors: | Hofmann, E, Syberg, F, Schlicker, C, Eggeling, L, Schendzielorz, G. | | Deposit date: | 2020-01-16 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Engineering and application of a biosensor with focused ligand specificity.
Nat Commun, 11, 2020
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5J9F
 | | Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Wong, J, Deis, S.M, Dann III, C.E. | | Deposit date: | 2016-04-09 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
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6T7P
 | | human plasmakallikrein protease domain in complex with active site directed inhibitor | | Descriptor: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | Authors: | Renatus, M. | | Deposit date: | 2019-10-22 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.416 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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6TS5
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.29 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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6TS6
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.33 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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6TS4
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-19 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.17 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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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (2.63 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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