4CRA
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![BU of 4cra by Molmil](/molmil-images/mine/4cra) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4LDF
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![BU of 4ldf by Molmil](/molmil-images/mine/4ldf) | Crystal Structure of CpBRD2 from cryptosporidium, cgd3_3190 | Descriptor: | GCN5 like acetylase + bromodomain, GLYCEROL, UNKNOWN ATOM OR ION | Authors: | Wernimont, A.K, Loppnau, P, Fonseca, M, Knapp, S, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Mottaghi, K, Structural Genomics Consortium (SGC) | Deposit date: | 2013-06-24 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of CpBRD2 from cryptosporidium, cgd3_3190 TO BE PUBLISHED
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4CS2
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![BU of 4cs2 by Molmil](/molmil-images/mine/4cs2) | Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in its apo form | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PYRROLYSINE--TRNA LIGASE | Authors: | Schmidt, M.J, Weber, A, Pott, M, Welte, W, Summerer, D. | Deposit date: | 2014-03-04 | Release date: | 2014-04-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Furan-Amino Acid Recognition by a Polyspecific Aminoacyl-tRNA-Synthetase and its Genetic Encoding in Human Cells. Chembiochem, 15, 2014
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4CRB
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![BU of 4crb by Molmil](/molmil-images/mine/4crb) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ... | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CRD
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![BU of 4crd by Molmil](/molmil-images/mine/4crd) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | COAGULATION FACTOR XI, Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate, SULFATE ION | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CI0
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![BU of 4ci0 by Molmil](/molmil-images/mine/4ci0) | Electron cryo-microscopy of F420-reducing NiFe hydrogenase Frh | Descriptor: | F420-REDUCING HYDROGENASE, SUBUNIT ALPHA, SUBUNIT BETA, ... | Authors: | Allegretti, M, Mills, D.J, McMullan, G, Kuehlbrandt, W, Vonck, J. | Deposit date: | 2013-12-05 | Release date: | 2014-02-26 | Last modified: | 2019-11-20 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | Atomic Model of the F420-Reducing [Nife] Hydrogenase by Electron Cryo-Electron Microscopy Using a Direct Electron Detector. Elife, 3, 2014
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4CSD
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![BU of 4csd by Molmil](/molmil-images/mine/4csd) | Structure of Monomeric Ralstonia solanacearum lectin | Descriptor: | FUCOSE-BINDING LECTIN PROTEIN, GLYCEROL, methyl alpha-L-fucopyranoside | Authors: | Arnaud, J, Trundle, K, Claudinon, J, Audfray, A, Varrot, A, Romer, W, Imberty, A. | Deposit date: | 2014-03-06 | Release date: | 2014-10-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Membrane Deformation by Neolectins with Engineered Glycolipid Binding Sites. Angew.Chem.Int.Ed.Engl., 53, 2014
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4CTB
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![BU of 4ctb by Molmil](/molmil-images/mine/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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4LG7
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![BU of 4lg7 by Molmil](/molmil-images/mine/4lg7) | Crystal structure MBD4 MBD domain in complex with methylated CpG DNA | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*AP*(5CM)P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 4, UNKNOWN ATOM OR ION | Authors: | Xu, C, Tempel, W, Wernimont, A.K, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2013-06-27 | Release date: | 2013-07-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure MBD4 MBD domain in complex with methylated CpG DNA To be Published
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4CS3
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![BU of 4cs3 by Molmil](/molmil-images/mine/4cs3) | Catalytic domain of Pyrrolysyl-tRNA synthetase mutant Y306A, Y384F in complex with an adenylated furan-bearing noncanonical amino acid and pyrophosphate | Descriptor: | 1,2-ETHANEDIOL, 2-(furan-2-yl)ethyl hydrogen carbonate, ADENOSINE MONOPHOSPHATE, ... | Authors: | Schmidt, M.J, Weber, A, Pott, M, Welte, W, Summerer, D. | Deposit date: | 2014-03-04 | Release date: | 2014-04-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Structural Basis of Furan-Amino Acid Recognition by a Polyspecific Aminoacyl-tRNA-Synthetase and its Genetic Encoding in Human Cells. Chembiochem, 15, 2014
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4D81
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![BU of 4d81 by Molmil](/molmil-images/mine/4d81) | Metallosphera sedula Vps4 crystal structure | Descriptor: | AAA ATPase, central domain protein, ADENOSINE-5'-DIPHOSPHATE | Authors: | Caillat, C, Macheboeuf, P, Wu, Y, McCarthy, A.A, Boeri-Erba, E, Effantin, G, Gottlinger, H.G, Weissenhorn, W, Renesto, P. | Deposit date: | 2014-12-02 | Release date: | 2015-11-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Asymmetric Ring Structure of Vps4 Required for Escrt-III Disassembly. Nat.Commun., 6, 2015
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4LJR
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![BU of 4ljr by Molmil](/molmil-images/mine/4ljr) | |
4D3Y
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![BU of 4d3y by Molmil](/molmil-images/mine/4d3y) | |
4LVG
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![BU of 4lvg by Molmil](/molmil-images/mine/4lvg) | Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-07-26 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
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4D5P
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![BU of 4d5p by Molmil](/molmil-images/mine/4d5p) | Hypocrea jecorina cellobiohydrolase Cel7A E217Q soaked with xylopentaose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | Authors: | Momeni, M.H, Ubhayasekera, W, Stahlberg, J, Hansson, H. | Deposit date: | 2014-11-07 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural Insights Into the Inhibition of Cellobiohydrolase Cel7A by Xylooligosaccharides. FEBS J., 282, 2015
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4M68
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![BU of 4m68 by Molmil](/molmil-images/mine/4m68) | Crystal structure of the mouse MLKL kinase-like domain | Descriptor: | GLYCEROL, Mixed lineage kinase domain-like protein | Authors: | Xie, T, Peng, W, Yan, C, Wu, J, Shi, Y. | Deposit date: | 2013-08-09 | Release date: | 2013-10-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Structural Insights into RIP3-Mediated Necroptotic Signaling Cell Rep, 5, 2013
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4M1K
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4M6Q
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![BU of 4m6q by Molmil](/molmil-images/mine/4m6q) | Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, ... | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-08-10 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.406 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
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4D5J
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![BU of 4d5j by Molmil](/molmil-images/mine/4d5j) | Hypocrea jecorina cellobiohydrolase Cel7A E217Q soaked with xylotriose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | Authors: | Momeni, M.H, Ubhayasekera, W, Stahlberg, J, Hansson, H. | Deposit date: | 2014-11-05 | Release date: | 2015-03-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Insights Into the Inhibition of Cellobiohydrolase Cel7A by Xylooligosaccharides. FEBS J., 282, 2015
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4D5C
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4M9F
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![BU of 4m9f by Molmil](/molmil-images/mine/4m9f) | Dengue virus NS2B-NS3 protease A125C variant at pH 8.5 | Descriptor: | NS2B-NS3 protease | Authors: | Yildiz, M, Ghosh, S, Bell, J.A, Sherman, W, Hardy, J.A. | Deposit date: | 2013-08-14 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus. Acs Chem.Biol., 8, 2013
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4M6P
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![BU of 4m6p by Molmil](/molmil-images/mine/4m6p) | Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | Descriptor: | N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S. | Deposit date: | 2013-08-10 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT). Bioorg.Med.Chem.Lett., 23, 2013
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4CRF
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![BU of 4crf by Molmil](/molmil-images/mine/4crf) | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | Descriptor: | CHLORIDE ION, Coagulation factor XIa light chain, GLYCEROL, ... | Authors: | Sandmark, J, Oster, L, Fjellstrom, O, Akkaya, S, Beisel, H.G, Eriksson, P.O, Erixon, K, Gustafsson, D, Jurva, U, Kang, D, Karis, D, Knecht, W, Nerme, V, Nilsson, I, Olsson, T, Redzic, A, Roth, R, Tigerstrom, A. | Deposit date: | 2014-02-26 | Release date: | 2015-02-11 | Last modified: | 2022-05-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One, 10, 2015
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4CLJ
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![BU of 4clj by Molmil](/molmil-images/mine/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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4MGB
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![BU of 4mgb by Molmil](/molmil-images/mine/4mgb) | Crystal structure of hERa-LBD (Y537S) in complex with TCBPA | Descriptor: | 4,4'-propane-2,2-diylbis(2,6-dichlorophenol), Estrogen receptor, GLYCEROL, ... | Authors: | Delfosse, V, Grimaldi, M, Bourguet, W. | Deposit date: | 2013-08-28 | Release date: | 2014-09-03 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and functional profiling of environmental ligands for estrogen receptors. Environ.Health Perspect., 122, 2014
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