4J6I
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![BU of 4j6i by Molmil](/molmil-images/mine/4j6i) | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | Descriptor: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Rouge, L, Wu, P. | Deposit date: | 2013-02-11 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform. Bioorg.Med.Chem.Lett., 23, 2013
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3T8M
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3TDM
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![BU of 3tdm by Molmil](/molmil-images/mine/3tdm) | Computationally designed TIM-barrel protein, HalfFLR | Descriptor: | Computationally designed two-fold symmetric TIM-barrel protein, FLR (half molecule), PHOSPHATE ION | Authors: | Harp, J.M, Fortenberry, C, Bowman, E, Profitt, W, Dorr, B, Mizoue, L. | Deposit date: | 2011-08-11 | Release date: | 2011-11-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Exploring symmetry as an avenue to the computational design of large protein domains. J.Am.Chem.Soc., 133, 2011
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4JUE
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4K0Y
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![BU of 4k0y by Molmil](/molmil-images/mine/4k0y) | Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | Descriptor: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | Deposit date: | 2013-04-04 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design. Bioorg.Med.Chem.Lett., 23, 2013
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1HG3
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![BU of 1hg3 by Molmil](/molmil-images/mine/1hg3) | Crystal structure of tetrameric TIM from Pyrococcus woesei. | Descriptor: | 3-PHOSPHONOPROPANOIC ACID, TRIOSEPHOSPHATE ISOMERASE | Authors: | Walden, H, Bell, G.S, Russell, R.J.M, Siebers, B, Hensel, R, Taylor, G.L. | Deposit date: | 2000-12-12 | Release date: | 2001-03-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Tiny Tim: A Small, Tetrameric, Hyperthermostable Triosephosphate Isomerase J.Mol.Biol., 306, 2001
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2WFB
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![BU of 2wfb by Molmil](/molmil-images/mine/2wfb) | High resolution structure of the apo form of the orange protein (ORP) from Desulfovibrio gigas | Descriptor: | ACETATE ION, PHOSPHATE ION, PUTATIVE UNCHARACTERIZED PROTEIN ORP | Authors: | Najmudin, S, Bonifacio, C, Duarte, A.G, Pereira, A.S, Moura, I, Moura, J.M, Romao, M.J. | Deposit date: | 2009-04-03 | Release date: | 2010-05-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Crystal Structure of the Apo Form of the Orange Protein (Apo-Orp) from Desulfovibrio Gigas To be Published
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1H0Y
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![BU of 1h0y by Molmil](/molmil-images/mine/1h0y) | Structure of Alba: an archaeal chromatin protein modulated by acetylation | Descriptor: | DNA BINDING PROTEIN SSO10B, SULFATE ION | Authors: | Wardleworth, B.N, Russell, R.J.M, Bell, S.D, Taylor, G.L, White, M.F. | Deposit date: | 2002-07-01 | Release date: | 2002-09-05 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of Alba: An Archaeal Chromatin Protein Modulated by Acetylation Embo J., 21, 2002
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1H0X
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![BU of 1h0x by Molmil](/molmil-images/mine/1h0x) | Structure of Alba: an archaeal chromatin protein modulated by acetylation | Descriptor: | DNA BINDING PROTEIN SSO10B | Authors: | Wardleworth, B.N, Russell, R.J.M, Bell, S.D, Taylor, G.L, White, M.F. | Deposit date: | 2002-07-01 | Release date: | 2002-09-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure of Alba: An Archaeal Chromatin Protein Modulated by Acetylation Embo J., 21, 2002
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1B2P
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![BU of 1b2p by Molmil](/molmil-images/mine/1b2p) | NATIVE MANNOSE-SPECIFIC BULB LECTIN FROM SCILLA CAMPANULATA (BLUEBELL) AT 1.7 ANGSTROMS RESOLUTION | Descriptor: | PROTEIN (LECTIN) | Authors: | Wood, S.D, Wright, L.M, Reynolds, C.D, Rizkallah, P.J, Allen, A.K, Peumans, W.J, Van Damme, E.J.M. | Deposit date: | 1998-11-30 | Release date: | 1999-07-22 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the native (unligated) mannose-specific bulb lectin from Scilla campanulata (bluebell) at 1.7 A resolution. Acta Crystallogr.,Sect.D, 55, 1999
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1GUV
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![BU of 1guv by Molmil](/molmil-images/mine/1guv) | Structure of human chitotriosidase | Descriptor: | 1,2-ETHANEDIOL, CHITOTRIOSIDASE | Authors: | Von Moeller, H, Houston, D, Boot, R.G, Aerts, J.M.F.G, Van Aalten, D.M.F. | Deposit date: | 2002-01-31 | Release date: | 2003-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of Human Chitotriosidase - Implications for Specific Inhibitor Design and Function of Mammalian Chitinase-Like Lectins J.Biol.Chem., 277, 2002
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4K18
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![BU of 4k18 by Molmil](/molmil-images/mine/4k18) | Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | Descriptor: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | Deposit date: | 2013-04-04 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design. Bioorg.Med.Chem.Lett., 23, 2013
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4LBE
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![BU of 4lbe by Molmil](/molmil-images/mine/4lbe) | Structure of KcsA with R122A mutation | Descriptor: | DIACYL GLYCEROL, Fab heavy chain, Fab light chain, ... | Authors: | Nimigean, C.M, Posson, D.J, McCoy, J.M. | Deposit date: | 2013-06-20 | Release date: | 2013-10-30 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | Molecular interactions involved in proton-dependent gating in KcsA potassium channels. J.Gen.Physiol., 142, 2013
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1HKI
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![BU of 1hki by Molmil](/molmil-images/mine/1hki) | Crystal structure of human chitinase in complex with glucoallosamidin B | Descriptor: | 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHITOTRIOSIDASE, METHYL N-ACETYL ALLOSAMINE | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase J.Biol.Chem., 278, 2003
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1HKJ
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![BU of 1hkj by Molmil](/molmil-images/mine/1hkj) | Crystal structure of human chitinase in complex with methylallosamidin | Descriptor: | 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, CHITOTRIOSIDASE | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase J.Biol.Chem., 278, 2003
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1HXK
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![BU of 1hxk by Molmil](/molmil-images/mine/1hxk) | GOLGI ALPHA-MANNOSIDASE II IN COMPLEX WITH DEOXYMANNOJIRIMICIN | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1-DEOXYMANNOJIRIMYCIN, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | van den Elsen, J.M.H, Kuntz, D.A, Rose, D.R. | Deposit date: | 2001-01-16 | Release date: | 2002-01-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of Golgi alpha-mannosidase II: a target for inhibition of growth and metastasis of cancer cells. EMBO J., 20, 2001
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4GMY
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3TIK
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![BU of 3tik by Molmil](/molmil-images/mine/3tik) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one | Descriptor: | 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha demethylase (CYP51) | Authors: | Hargrove, T.Y, Wawrzak, Z, Kraus, J.M, Gelb, M.H, Buckner, F.S, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2011-08-20 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib. Antimicrob.Agents Chemother., 56, 2012
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4HBU
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![BU of 4hbu by Molmil](/molmil-images/mine/4hbu) | Crystal structure of CTX-M-15 extended-spectrum beta-lactamase in complex with avibactam (NXL104) | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Docquier, J.D, Benvenuti, M, Bruneau, J.M, Rossolini, G.M, Miossec, C, Black, M.T, Mangani, S. | Deposit date: | 2012-09-28 | Release date: | 2013-04-10 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Structural insight into potent broad-spectrum inhibition with reversible recyclization mechanism: avibactam in complex with CTX-M-15 and Pseudomonas aeruginosa AmpC beta-lactamases Antimicrob.Agents Chemother., 57, 2013
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1CE5
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![BU of 1ce5 by Molmil](/molmil-images/mine/1ce5) | BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZAMIDINE | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | Authors: | Ota, N, Stroupe, C, Ferreira-Da-Silva, J.M.S, Shah, S.S, Mares-Guia, M, Brunger, A.T. | Deposit date: | 1999-03-16 | Release date: | 1999-03-23 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine. Proteins, 37, 1999
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1HTY
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![BU of 1hty by Molmil](/molmil-images/mine/1hty) | GOLGI ALPHA-MANNOSIDASE II | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | van den Elsen, J.M.H, Kuntz, D.A, Rose, D.R. | Deposit date: | 2001-01-02 | Release date: | 2002-01-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure of Golgi alpha-mannosidase II: a target for inhibition of growth and metastasis of cancer cells. EMBO J., 20, 2001
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4LEX
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![BU of 4lex by Molmil](/molmil-images/mine/4lex) | Unliganded crystal structure of mAb7 | Descriptor: | FAB HEAVY CHAIN, FAB LIGHT CHAIN | Authors: | Murray, J.M, Mukund, S. | Deposit date: | 2013-06-26 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Inhibitory mechanism of an allosteric antibody targeting the glucagon receptor. J.Biol.Chem., 288, 2013
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4LIM
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![BU of 4lim by Molmil](/molmil-images/mine/4lim) | Crystal structure of the catalytic subunit of yeast primase | Descriptor: | DNA primase small subunit, ZINC ION | Authors: | Vaithiyalingam, S, Chazin, W.J, Berger, J.M, Corn, J, Stephenson, S. | Deposit date: | 2013-07-02 | Release date: | 2013-12-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Insights into Eukaryotic Primer Synthesis from Structures of the p48 Subunit of Human DNA Primase. J.Mol.Biol., 426, 2014
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1DLP
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![BU of 1dlp by Molmil](/molmil-images/mine/1dlp) | STRUCTURAL CHARACTERIZATION OF THE NATIVE FETUIN-BINDING PROTEIN SCILLA CAMPANULATA AGGLUTININ (SCAFET): A NOVEL TWO-DOMAIN LECTIN | Descriptor: | LECTIN SCAFET PRECURSOR | Authors: | Wright, L.M, Reynolds, C.D, Rizkallah, P.J, Allen, A.K, VanDamme, E.J.M, Donovan, M.J, Peumans, W.J. | Deposit date: | 1999-12-11 | Release date: | 2000-02-10 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural characterisation of the native fetuin-binding protein Scilla campanulata agglutinin: a novel two-domain lectin. FEBS Lett., 468, 2000
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4LCU
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![BU of 4lcu by Molmil](/molmil-images/mine/4lcu) | Structure of KcsA with E118A mutation | Descriptor: | DIACYL GLYCEROL, Fab heavy chain, Fab light chain, ... | Authors: | Nimigean, C.M, Posson, D.J, McCoy, J.M. | Deposit date: | 2013-06-23 | Release date: | 2013-10-30 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | Molecular interactions involved in proton-dependent gating in KcsA potassium channels. J.Gen.Physiol., 142, 2013
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