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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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