3HEA
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![BU of 3hea by Molmil](/molmil-images/mine/3hea) | The L29P/L124I mutation of Pseudomonas fluorescens esterase | Descriptor: | Arylesterase, ETHYL ACETATE, GLYCEROL, ... | Authors: | Kazlauskas, R.J, Schrag, J.D, Cheeseman, J.D, Morley, K.L. | Deposit date: | 2009-05-08 | Release date: | 2010-03-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Switching catalysis from hydrolysis to perhydrolysis in Pseudomonas fluorescens esterase. Biochemistry, 49, 2010
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7MYO
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![BU of 7myo by Molmil](/molmil-images/mine/7myo) | Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | Deposit date: | 2021-05-21 | Release date: | 2021-11-10 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MYN
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![BU of 7myn by Molmil](/molmil-images/mine/7myn) | Cryo-EM Structure of p110alpha in complex with p85alpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Liu, X, Yang, S, Hart, J.R, Xu, Y, Zou, X, Zhang, H, Zhou, Q, Xia, T, Zhang, Y, Yang, D, Wang, M.-W, Vogt, P.K. | Deposit date: | 2021-05-21 | Release date: | 2021-11-10 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Cryo-EM structures of PI3K alpha reveal conformational changes during inhibition and activation. Proc.Natl.Acad.Sci.USA, 118, 2021
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7ZEG
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![BU of 7zeg by Molmil](/molmil-images/mine/7zeg) | Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7GMP | Descriptor: | 1,2-ETHANEDIOL, 7-methylguanosine phosphate-specific 5'-nucleotidase, MAGNESIUM ION, ... | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals, 15, 2022
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5MA3
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![BU of 5ma3 by Molmil](/molmil-images/mine/5ma3) | GFP-binding DARPin fusion gc_R11 | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein, R11 | Authors: | Hansen, S, Stueber, J, Ernst, P, Bojar, D, Batyuk, A, Plueckthun, A. | Deposit date: | 2016-11-03 | Release date: | 2017-11-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity. Sci Rep, 7, 2017
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7ZEE
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![BU of 7zee by Molmil](/molmil-images/mine/7zee) | Human cytosolic 5' nucleotidase IIIB | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methylguanosine phosphate-specific 5'-nucleotidase, ... | Authors: | Kubacka, D, Kozarski, M, Baranowski, M.R, Wojcik, R, Jemielity, J, Kowalska, J, Basquin, J. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals, 15, 2022
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8SFK
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![BU of 8sfk by Molmil](/molmil-images/mine/8sfk) | Crystal structure of the engineered SsoPox variant IVE2 | Descriptor: | Aryldialkylphosphatase, COBALT (II) ION, FE (III) ION, ... | Authors: | Jacquet, P, Billot, R, Shimon, A, Hoekstra, N, Bergonzi, C, Jenks, A, Daude, D, Elias, M.H. | Deposit date: | 2023-04-11 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Changes in Active Site Loops Conformation Relates to a Transition from Lactonase to Phosphotriesterase To Be Published
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8SFC
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![BU of 8sfc by Molmil](/molmil-images/mine/8sfc) | Crystal structure of the engineered SsoPox variant IVA4 in alternate state | Descriptor: | Aryldialkylphosphatase, COBALT (II) ION, FE (III) ION, ... | Authors: | Jacquet, P, Billot, R, Shimon, A, Hoekstra, N, Bergonzi, C, Jenks, A, Daude, D, Elias, M.H. | Deposit date: | 2023-04-10 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Changes in Active Site Loops Conformation Relates to a Transition from Lactonase to Phosphotriesterase To Be Published
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7AH1
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![BU of 7ah1 by Molmil](/molmil-images/mine/7ah1) | L19 diabody fragment from immunocytokine L19-IL2 | Descriptor: | Anti-(ED-B) scFV | Authors: | Ongaro, T, Guarino, S.R, Scietti, L, Palamini, M, Wulhfard, S, Villa, A, Neri, D, Forneris, F. | Deposit date: | 2020-09-23 | Release date: | 2021-02-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inference of molecular structure for characterization and improvement of clinical grade immunocytokines. J.Struct.Biol., 213, 2021
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7Q0O
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![BU of 7q0o by Molmil](/molmil-images/mine/7q0o) | E. coli NfsA | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NADPH nitroreductase | Authors: | White, S.A, Grainger, A, Parr, R, Day, M.A, Jarrom, D, Graziano, A, Searle, P.F, Hyde, E.I. | Deposit date: | 2021-10-15 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | The 3D-structure, kinetics and dynamics of the E. coli nitroreductase NfsA with NADP + provide glimpses of its catalytic mechanism. Febs Lett., 596, 2022
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8HDG
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![BU of 8hdg by Molmil](/molmil-images/mine/8hdg) | Small peptide enhances the binding of nutline-3a to MdmX | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one, Uncharacterized protein DKFZp686B01123 | Authors: | Cheng, X.Y, Huang, Y, Wei, Q.Y, Huang, J.J, Peng, Y.W, Su, Z.D. | Deposit date: | 2022-11-04 | Release date: | 2022-11-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Small peptide enhances the binding of nutline-3a to MdmX To Be Published
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6ESU
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![BU of 6esu by Molmil](/molmil-images/mine/6esu) | Artificial imine reductase mutant S112A-N118P-K121A-S122M | Descriptor: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide, ACETATE ION, IRIDIUM ION, ... | Authors: | Hestericova, M, Heinisch, T, Alonso-Cotchico, L, Marechal, J.-D, Vidossich, P, Ward, T.R. | Deposit date: | 2017-10-24 | Release date: | 2018-01-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Directed Evolution of an Artificial Imine Reductase. Angew. Chem. Int. Ed. Engl., 57, 2018
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5MCW
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![BU of 5mcw by Molmil](/molmil-images/mine/5mcw) | New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins (complex p53DBD-LWC2) | Descriptor: | Cellular tumor antigen p53, DNA, FORMYL GROUP, ... | Authors: | Golovenko, D, Rozenberg, H, Shakked, Z. | Deposit date: | 2016-11-10 | Release date: | 2018-06-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | New Insights into the Role of DNA Shape on Its Recognition by p53 Proteins. Structure, 26, 2018
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5JMD
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![BU of 5jmd by Molmil](/molmil-images/mine/5jmd) | Heparinase III-BT4657 gene product, Methylated Lysines | Descriptor: | Heparinase III protein, MAGNESIUM ION | Authors: | Ulaganathan, T.S, Shi, R, Yao, D, Garron, M.-L, Cherney, M, Cygler, M. | Deposit date: | 2016-04-28 | Release date: | 2016-05-25 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Conformational flexibility of PL12 family heparinases: structure and substrate specificity of heparinase III from Bacteroides thetaiotaomicron (BT4657). Glycobiology, 27, 2017
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4XDW
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![BU of 4xdw by Molmil](/molmil-images/mine/4xdw) | Crystal Structure of the L74F/M78V/I80V/L114F mutant of LEH | Descriptor: | Limonene-1,2-epoxide hydrolase | Authors: | Kong, X.D, Sun, Z, Lonsdale, R, Xu, J.H, Reetz, M.T, Zhou, J. | Deposit date: | 2014-12-20 | Release date: | 2015-07-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Reshaping an Enzyme Binding Pocket for Enhanced and Inverted Stereoselectivity: Use of Smallest Amino Acid Alphabets in Directed Evolution Angew.Chem.Int.Ed.Engl., 54, 2015
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8H5E
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![BU of 8h5e by Molmil](/molmil-images/mine/8h5e) | Crystal structure of the MgtE TM domain in complex with Ca2+ ions at 2.5 angstrom resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, Magnesium transporter MgtE | Authors: | Teng, X, Sheng, D, Hattori, M. | Deposit date: | 2022-10-13 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ion selectivity mechanism of the MgtE channel for Mg 2+ over Ca 2 . Iscience, 25, 2022
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6RGK
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![BU of 6rgk by Molmil](/molmil-images/mine/6rgk) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2019-04-16 | Release date: | 2019-07-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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5MQG
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![BU of 5mqg by Molmil](/molmil-images/mine/5mqg) | |
5MQO
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![BU of 5mqo by Molmil](/molmil-images/mine/5mqo) | Glycoside hydrolase BT_1003 | Descriptor: | Non-reducing end beta-L-arabinofuranosidase | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | Deposit date: | 2016-12-20 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions. Nature, 544, 2017
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7S24
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![BU of 7s24 by Molmil](/molmil-images/mine/7s24) | Crystal structure of the Na+/H+ antiporter NhaA at pH 6.5 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Na(+)/H(+) antiporter NhaA, PENTAETHYLENE GLYCOL | Authors: | Drew, D, Brock, J, Uzdavinys, P, Matsuoka, R. | Deposit date: | 2021-09-03 | Release date: | 2022-08-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the Na + /H + antiporter NhaA at active pH reveals the mechanistic basis for pH sensing. Nat Commun, 13, 2022
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7PIZ
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![BU of 7piz by Molmil](/molmil-images/mine/7piz) | |
7S3J
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![BU of 7s3j by Molmil](/molmil-images/mine/7s3j) | Crystal Structure of AspB P450 in complex with brevianamide F substrates | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2021-09-07 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases. Angew.Chem.Int.Ed.Engl., 62, 2023
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7YYH
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![BU of 7yyh by Molmil](/molmil-images/mine/7yyh) | Structure of the human CCANdeltaT CENP-A alpha-satellite complex | Descriptor: | Centromere protein C, Centromere protein H, Centromere protein I, ... | Authors: | Yatskevich, S, Muir, K.W, Bellini, D, Zhang, Z, Yang, J, Tischer, T, Predin, M, Dendooven, T, McLaughlin, S.H, Barford, D. | Deposit date: | 2022-02-17 | Release date: | 2022-05-18 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (8.9 Å) | Cite: | Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome. Science, 376, 2022
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5J4G
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![BU of 5j4g by Molmil](/molmil-images/mine/5j4g) | Crystal structure of the C-terminally His6-tagged HP0902, an uncharacterized protein from Helicobacter pylori 26695 | Descriptor: | Uncharacterized protein | Authors: | Sim, D.W, Lee, W.C, Kim, H.Y, Kim, J.H, Won, H.S. | Deposit date: | 2016-04-01 | Release date: | 2017-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural identification of the lipopolysaccharide-binding capability of a cupin-family protein from Helicobacter pylori FEBS Lett., 590, 2016
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6RHW
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![BU of 6rhw by Molmil](/molmil-images/mine/6rhw) | Crystal structure of human CD11b I-domain (CD11b-I) in complex with Staphylococcus aureus octameric bi-component leukocidin LukGH | Descriptor: | Beta-channel forming cytolysin, DIMETHYL SULFOXIDE, Integrin alpha-M, ... | Authors: | Trstenjak, N, Milic, D, Djinovic-Carugo, K, Badarau, A. | Deposit date: | 2019-04-23 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Molecular mechanism of leukocidin GH-integrin CD11b/CD18 recognition and species specificity. Proc.Natl.Acad.Sci.USA, 117, 2020
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