5AMM
| Structure of Leishmania major peroxidase D211N mutant | Descriptor: | ASCORBATE PEROXIDASE, CALCIUM ION, POTASSIUM ION, ... | Authors: | Chreifi, G, Fields, J.B, Hollingsworth, S.A, Heyden, M, Arce, A.P, Magana-Garcia, H.I, Poulos, T.L, Tobias, D.J. | Deposit date: | 2015-03-11 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | "Bind and Crawl" Association Mechanism of Leishmania Major Peroxidase and Cytochrome C Revealed by Brownian and Molecular Dynamics Simulations. Biochemistry, 54, 2015
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7QWT
| Rieske non-heme iron monooxygenase for guaiacol O-demethylation | Descriptor: | FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, Rieske (2Fe-2S) domain protein | Authors: | Hinchen, D.J, Zahn, M, Bleem, A, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2022-01-25 | Release date: | 2022-06-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.712 Å) | Cite: | Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation Chem Catal, 2022
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5TLO
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with a Squaric Acid-linked Dimeric Estrogen | Descriptor: | (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6PF3
| Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, Thymidylate synthase | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.391 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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6PFD
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid. | Descriptor: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.324 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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5TLD
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | Descriptor: | (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.375 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6PPR
| Cryo-EM structure of AdnA(D934A)-AdnB(D1014A) in complex with AMPPNP and DNA | Descriptor: | ATP-dependent DNA helicase (UvrD/REP), DNA (70-MER), IRON/SULFUR CLUSTER, ... | Authors: | Jia, N, Unciuleac, M, Shuman, S, Patel, D.J. | Deposit date: | 2019-07-08 | Release date: | 2019-11-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structures and single-molecule analysis of bacterial motor nuclease AdnAB illuminate the mechanism of DNA double-strand break resection. Proc.Natl.Acad.Sci.USA, 116, 2019
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5TMO
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Arene Core OBHS derivative, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.172 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6V9Q
| Cryo-EM structure of Cascade-TniQ binary complex | Descriptor: | Cas8, RNA (61-MER), TniQ family protein, ... | Authors: | Jia, N, Patel, D.J. | Deposit date: | 2019-12-15 | Release date: | 2020-01-29 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure-function insights into the initial step of DNA integration by a CRISPR-Cas-Transposon complex. Cell Res., 30, 2020
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5TN8
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-4'-hydroxy-3-((hydroxyiminio)methyl)-[1,1'-biphenyl]-4-olate | Descriptor: | 3-[(Z)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Minutolo, F, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.652 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5BU6
| Structure of BpsB deaceylase domain from Bordetella bronchiseptica | Descriptor: | 1,2-ETHANEDIOL, BpsB (PgaB), Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase, ... | Authors: | Little, D.J, Bamford, N.C, Howell, P.L. | Deposit date: | 2015-06-03 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | The Protein BpsB Is a Poly-beta-1,6-N-acetyl-d-glucosamine Deacetylase Required for Biofilm Formation in Bordetella bronchiseptica. J.Biol.Chem., 290, 2015
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6PPJ
| Cryo-EM structure of AdnA(D934A)-AdnB(D1014A) in complex with AMPPNP | Descriptor: | ATP-dependent DNA helicase (UvrD/REP), IRON/SULFUR CLUSTER, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Jia, N, Unciuleac, M, Shuman, S, Patel, D.J. | Deposit date: | 2019-07-07 | Release date: | 2019-11-20 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structures and single-molecule analysis of bacterial motor nuclease AdnAB illuminate the mechanism of DNA double-strand break resection. Proc.Natl.Acad.Sci.USA, 116, 2019
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1N8Y
| Crystal structure of the extracellular region of rat HER2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, protooncoprotein | Authors: | Cho, H.-S, Mason, K, Ramyar, K.X, Stanley, A.M, Gabelli, S.B, Denney Jr, D.W, Leahy, D.J. | Deposit date: | 2002-11-21 | Release date: | 2003-02-18 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of the Extracellular Region of HER2 Alone and in complex with the Herceptin Fab Nature, 421, 2003
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5TLL
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with (E)-2-chloro-4'-hydroxy-4-((hydroxyiminio)methyl)-[1,1'-biphenyl]-3-olate | Descriptor: | 2-chloro-4-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-3,4'-diol, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.423 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TLT
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with octane-1,8-diyl bis(2,3-bis(4-hydroxyphenyl)pentanoate) | Descriptor: | 8-{[2,3-bis(4-hydroxyphenyl)pentanoyl]oxy}octyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate, Estrogen receptor, NUCLEAR RECEPTOR COACTIVATOR 2 | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-12 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.903 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5TCY
| A complex of the synthetic siderophore analogue Fe(III)-5-LICAM with CeuE (H227L variant), a periplasmic protein from Campylobacter jejuni. | Descriptor: | Enterochelin uptake periplasmic binding protein, FE (III) ION, N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide) | Authors: | Wilde, E.J, Blagova, E, Hughes, A, Raines, D.J, Moroz, O.V, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | Deposit date: | 2016-09-16 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep, 7, 2017
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7SCI
| AM0627 metallopeptidase from Akkermansia muciniphila | Descriptor: | CHLORIDE ION, FORMIC ACID, Peptidase M60 domain-containing protein, ... | Authors: | Fernandez, D, Bertozzi, C.R, Shon, D.J. | Deposit date: | 2021-09-28 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided mutagenesis of a mucin-selective metalloprotease from Akkermansia muciniphila alters substrate preferences. J.Biol.Chem., 298, 2022
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4CZD
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5AMN
| The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Authors: | Newton, R, Bowler, K, Burns, E.M, Chapman, P, Fairweather, E, Fritzl, S, Goldberg, K, Hamilton, N.M, Holt, S.V, Hopkins, G.V, Jones, S.D, Jordan, A.M, Lyons, A, McDonald, N.Q, Maguire, L.A, Mould, D.P, Purkiss, A.G, Small, H.F, Stowell, A, Thomson, G.J, Waddell, I.D, Waszkowycz, B, Watson, A.J, Ogilvie, D.J. | Deposit date: | 2015-03-11 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity. Eur J Med Chem, 112, 2016
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5U31
| Crystal structure of AacC2c1-sgRNA-8mer substrate DNA ternary complex | Descriptor: | CRISPR-associated endonuclease C2c1, Non-target DNA strand, SULFATE ION, ... | Authors: | Yang, H, Gao, P, Rajashankar, K.R, Patel, D.J. | Deposit date: | 2016-12-01 | Release date: | 2017-01-25 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | PAM-Dependent Target DNA Recognition and Cleavage by C2c1 CRISPR-Cas Endonuclease. Cell, 167, 2016
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4CFN
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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3KT7
| Crystal structure of Tpa1 from Saccharomyces cerevisiae, a component of the messenger ribonucleoprotein complex | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, GLYCEROL, ... | Authors: | Kim, H.S, Kim, H.L, Kim, K.H, Kim, D.J, Lee, S.J, Yoon, J.Y, Yoon, H.J, Lee, H.Y, Park, S.B, Kim, S.-J, Lee, J.Y, Suh, S.W. | Deposit date: | 2009-11-24 | Release date: | 2010-01-19 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of Tpa1 from Saccharomyces cerevisiae, a component of the messenger ribonucleoprotein complex Nucleic Acids Res., 38, 2010
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4C1T
| Structure of the xylo-oligosaccharide specific solute binding protein from Bifidobacterium animalis subsp. lactis Bl-04 in complex with arabinoxylotriose | Descriptor: | PENTAETHYLENE GLYCOL, SUGAR TRANSPORTER SOLUTE-BINDING PROTEIN, alpha-L-arabinofuranose-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | Authors: | Fredslund, F, Ejby, M, Vujicic-Zagar, A, Svensson, B, Slotboom, D.J, Abou Hachem, M. | Deposit date: | 2013-08-13 | Release date: | 2013-10-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural Basis for Arabinoxylo-Oligosaccharide Capture by the Probiotic Bifidobacterium Animalis Subsp. Lactis Bl-04 Mol.Microbiol., 90, 2013
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6VH8
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4BTX
| Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone, CALCIUM ION, ... | Authors: | Bligt-Linden, E, Pihlavisto, M, Szatmari, I, Otwinowski, Z, Smith, D.J, Lazar, L, Fulop, F, Salminen, T.A. | Deposit date: | 2013-06-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Novel Pyridazinone Inhibitors for Vascular Adhesion Protein- 1 (Vap-1): Old Target - New Inhibition Mode. J.Med.Chem., 56, 2013
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