8CKC
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![BU of 8ckc by Molmil](/molmil-images/mine/8ckc) | Vitamin D receptor complex with 25-amine derivative of 1,25D3 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-azanyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2023-02-15 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs. Bioorg.Chem., 136, 2023
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8CK5
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![BU of 8ck5 by Molmil](/molmil-images/mine/8ck5) | VDR LBD complex with 25-nitro derivative of 1,25D3 | Descriptor: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, ACETATE ION, Nuclear receptor coactivator 1, ... | Authors: | Rochel, N. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analysis and biological activities of C25-amino and C25-nitro vitamin D analogs. Bioorg.Chem., 136, 2023
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8R3D
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![BU of 8r3d by Molmil](/molmil-images/mine/8r3d) | Crystal structure of Pent only at pH 8.8 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, Beta propeller | Authors: | Flood, R.J, Crowley, P.B. | Deposit date: | 2023-11-08 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Multivalent Calixarene Complexation of a Designed Pentameric Lectin. Biomacromolecules, 25, 2024
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4CCU
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![BU of 4ccu by Molmil](/molmil-images/mine/4ccu) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | Descriptor: | 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-28 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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8R3B
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![BU of 8r3b by Molmil](/molmil-images/mine/8r3b) | |
3KV0
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![BU of 3kv0 by Molmil](/molmil-images/mine/3kv0) | Crystal structure of HET-C2: A FUNGAL GLYCOLIPID TRANSFER PROTEIN (GLTP) | Descriptor: | HET-C2 | Authors: | Simanshu, D.K, Kenoth, R, Brown, R.E, Patel, D.J. | Deposit date: | 2009-11-28 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural determination and tryptophan fluorescence of heterokaryon incompatibility C2 protein (HET-C2), a fungal glycolipid transfer protein (GLTP), provide novel insights into glycolipid specificity and membrane interaction by the GLTP fold. J.Biol.Chem., 285, 2010
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4CNH
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![BU of 4cnh by Molmil](/molmil-images/mine/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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4CLI
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![BU of 4cli by Molmil](/molmil-images/mine/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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4CMT
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![BU of 4cmt by Molmil](/molmil-images/mine/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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4CCB
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![BU of 4ccb by Molmil](/molmil-images/mine/4ccb) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine | Descriptor: | 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-21 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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4CD0
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![BU of 4cd0 by Molmil](/molmil-images/mine/4cd0) | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK TYROSINE KINASE RECEPTOR | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A. | Deposit date: | 2013-10-29 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
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6TS6
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![BU of 6ts6 by Molmil](/molmil-images/mine/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
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![BU of 6ts4 by Molmil](/molmil-images/mine/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
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![BU of 6ts7 by Molmil](/molmil-images/mine/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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6USY
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![BU of 6usy by Molmil](/molmil-images/mine/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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6XTV
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![BU of 6xtv by Molmil](/molmil-images/mine/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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6XTU
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![BU of 6xtu by Molmil](/molmil-images/mine/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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6HQU
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![BU of 6hqu by Molmil](/molmil-images/mine/6hqu) | Humanised RadA mutant HumRadA22 in complex with a recombined BRC repeat 8-2 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Breast cancer type 2 susceptibility, DNA repair and recombination protein RadA, ... | Authors: | Pantelejevs, T, Lindenburg, L, Hyvonen, M, Hollfelder, F. | Deposit date: | 2018-09-25 | Release date: | 2019-10-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Improved RAD51 binders through motif shuffling based on the modularity of BRC repeats. Proc.Natl.Acad.Sci.USA, 118, 2021
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1UNL
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![BU of 1unl by Molmil](/molmil-images/mine/1unl) | Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. | Descriptor: | CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1, R-ROSCOVITINE | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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1UNG
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![BU of 1ung by Molmil](/molmil-images/mine/1ung) | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | Descriptor: | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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1UNH
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![BU of 1unh by Molmil](/molmil-images/mine/1unh) | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | Descriptor: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | Deposit date: | 2003-09-10 | Release date: | 2004-11-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors J.Med.Chem., 48, 2005
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6UKM
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![BU of 6ukm by Molmil](/molmil-images/mine/6ukm) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound MSA-2 | Descriptor: | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-05 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
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6UKU
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![BU of 6uku by Molmil](/molmil-images/mine/6uku) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3 | Descriptor: | 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid), fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
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6UL0
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![BU of 6ul0 by Molmil](/molmil-images/mine/6ul0) | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4 | Descriptor: | 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | Authors: | Lesburg, C.A. | Deposit date: | 2019-10-06 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | An orally available non-nucleotide STING agonist with antitumor activity. Science, 369, 2020
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5EXB
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![BU of 5exb by Molmil](/molmil-images/mine/5exb) | |