5F00
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![BU of 5f00 by Molmil](/molmil-images/mine/5f00) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Descriptor: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5Y0L
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![BU of 5y0l by Molmil](/molmil-images/mine/5y0l) | Structure of 6-aminohexanoate-oligomer hydrolase from Arthrobacter sp. KI72., D122G/H130Y mutant | Descriptor: | Endo-type 6-aminohexanoate oligomer hydrolase, GLYCEROL, SODIUM ION, ... | Authors: | Negoro, S, Shibata, N, Nagai, K, Higuchi, Y. | Deposit date: | 2017-07-18 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.385 Å) | Cite: | Structural basis of the correct subunit assembly, aggregation, and intracellular degradation of nylon hydrolase Sci Rep, 8, 2018
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6S5Z
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![BU of 6s5z by Molmil](/molmil-images/mine/6s5z) | Structure of Rib R28N from Streptococcus pyogenes | Descriptor: | SODIUM ION, Surface protein R28 | Authors: | Whelan, F, Griffiths, S.C, Whittingham, J.L, Bateman, A, Potts, J.R. | Deposit date: | 2019-07-02 | Release date: | 2019-12-11 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection. Proc.Natl.Acad.Sci.USA, 116, 2019
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6S63
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![BU of 6s63 by Molmil](/molmil-images/mine/6s63) | Dark-adapted structure of Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich at room temperature | Descriptor: | Archaerhodopsin-3, CALCIUM ION, CHLORIDE ION, ... | Authors: | Moraes, I, Judge, P.J, Axford, D, Bada Juarez, J.F, Vinals, J, Watts, A. | Deposit date: | 2019-07-02 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Two states of a light-sensitive membrane protein captured at room temperature using thin-film sample mounts. Acta Crystallogr D Struct Biol, 78, 2022
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6A4W
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![BU of 6a4w by Molmil](/molmil-images/mine/6a4w) | AcrR from Mycobacterium tuberculosis | Descriptor: | GLYCEROL, SODIUM ION, SULFATE ION, ... | Authors: | Kang, S.M, Kim, D.H. | Deposit date: | 2018-06-21 | Release date: | 2019-06-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.587 Å) | Cite: | The crystal structure of AcrR from Mycobacterium tuberculosis reveals a one-component transcriptional regulation mechanism. Febs Open Bio, 9, 2019
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6RLG
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![BU of 6rlg by Molmil](/molmil-images/mine/6rlg) | Crystal structure of LdtMt2 from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, L,D-transpeptidase 2, ... | Authors: | Brem, J, Lohans, C, Schofield, C. | Deposit date: | 2019-05-02 | Release date: | 2019-08-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51000178 Å) | Cite: | Targeting the Mycobacterium tuberculosis transpeptidase LdtMt2with cysteine-reactive inhibitors including ebselen. Chem.Commun.(Camb.), 55, 2019
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5YAO
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![BU of 5yao by Molmil](/molmil-images/mine/5yao) | The complex structure of SZ529 and expoxid | Descriptor: | (1R,5S)-6-oxabicyclo[3.1.0]hexane, Limonene-1,2-epoxide hydrolase, SODIUM ION | Authors: | Lian, W, Sun, Z.T, Zhou, J.H, Reetz, M.T. | Deposit date: | 2017-09-01 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.611 Å) | Cite: | Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations J. Am. Chem. Soc., 140, 2018
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4KXH
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![BU of 4kxh by Molmil](/molmil-images/mine/4kxh) | The X-ray crystal structure of a dimeric variant of human pancreatic ribonuclease | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, SODIUM ION, ... | Authors: | Pica, A, Merlino, A, Mazzarella, L, Sica, F. | Deposit date: | 2013-05-26 | Release date: | 2013-10-02 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Three-dimensional domain swapping and supramolecular protein assembly: insights from the X-ray structure of a dimeric swapped variant of human pancreatic RNase. Acta Crystallogr.,Sect.D, 69, 2013
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5F01
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![BU of 5f01 by Molmil](/molmil-images/mine/5f01) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide | Descriptor: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide, ACETATE ION, Beta-secretase 1, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5EZX
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![BU of 5ezx by Molmil](/molmil-images/mine/5ezx) | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | Deposit date: | 2015-11-27 | Release date: | 2016-02-24 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6RXA
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![BU of 6rxa by Molmil](/molmil-images/mine/6rxa) | EDDS lyase variant D290M/Y320M with bound formate | Descriptor: | Argininosuccinate lyase, FORMIC ACID, GLYCEROL, ... | Authors: | Grandi, E, Poelarends, G.J, Thunnissen, A.M.W.H. | Deposit date: | 2019-06-07 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Engineered C-N Lyase: Enantioselective Synthesis of Chiral Synthons for Artificial Dipeptide Sweeteners. Angew.Chem.Int.Ed.Engl., 59, 2020
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3A6V
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![BU of 3a6v by Molmil](/molmil-images/mine/3a6v) | |
6AJX
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![BU of 6ajx by Molmil](/molmil-images/mine/6ajx) | Crystal structure of BRD4 in complex with isoliquiritigenin in the absence of DMSO | Descriptor: | 2',4,4'-TRIHYDROXYCHALCONE, Bromodomain-containing protein 4, SODIUM ION | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | Deposit date: | 2018-08-28 | Release date: | 2019-06-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.887 Å) | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. Febs J., 286, 2019
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6AJY
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![BU of 6ajy by Molmil](/molmil-images/mine/6ajy) | Crystal structure of BRD4 in complex with 2',4'-dihydroxy-2-methoxychalcone | Descriptor: | 2',4'-dihydroxy-2-methoxychalcone, Bromodomain-containing protein 4, SODIUM ION | Authors: | Yokoyama, T, Matsumoto, K, Nabeshima, Y, Mizuguchi, M. | Deposit date: | 2018-08-28 | Release date: | 2019-06-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and thermodynamic characterization of the binding of isoliquiritigenin to the first bromodomain of BRD4. Febs J., 286, 2019
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6S4L
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![BU of 6s4l by Molmil](/molmil-images/mine/6s4l) | Structure of human KCTD1 | Descriptor: | BTB/POZ domain-containing protein KCTD1, IODIDE ION, SODIUM ION | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Pike, A.C.W, Newman, J.A, Krojer, T, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C, Edwards, A, Bountra, C, Bullock, A.N. | Deposit date: | 2019-06-28 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structure of human KCTD1 To be published
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6S6C
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![BU of 6s6c by Molmil](/molmil-images/mine/6s6c) | Ground state structure of Archaerhodopsin-3 at 100K | Descriptor: | Archaerhodopsin-3, CALCIUM ION, CHLORIDE ION, ... | Authors: | Moraes, I, Judge, P.J, Axford, D, Kwan, T.O.C, Bada Juarez, J.F, Vinals, J, Watts, A. | Deposit date: | 2019-07-02 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization. Nat Commun, 12, 2021
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4L9D
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![BU of 4l9d by Molmil](/molmil-images/mine/4l9d) | Crystal structure of the PKD1 domain from Vibrio cholerae metalloprotease PrtV | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Edwin, A, Stier, G, Sauer-Eriksson, A.E. | Deposit date: | 2013-06-18 | Release date: | 2013-07-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Calcium binding by the PKD1 domain regulates interdomain flexibility in Vibrio cholerae metalloprotease PrtV. FEBS Open Bio, 3, 2013
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5W8O
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![BU of 5w8o by Molmil](/molmil-images/mine/5w8o) | Homoserine transacetylase MetX from Mycobacterium hassiacum | Descriptor: | CALCIUM ION, GLYCEROL, Homoserine O-acetyltransferase, ... | Authors: | Reed, R.W, Rodriguez, E.S, Li, J, Korotkov, K.V. | Deposit date: | 2017-06-22 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural analysis of mycobacterial homoserine transacetylases central to methionine biosynthesis reveals druggable active site. Sci Rep, 9, 2019
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6AID
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![BU of 6aid by Molmil](/molmil-images/mine/6aid) | Structural insights into the unique polylactate degrading mechanism of Thermobifida alba cutinase | Descriptor: | CALCIUM ION, Esterase, LACTIC ACID, ... | Authors: | Kitadokoro, K, Kakara, M, Matsui, S, Osokoshi, R, Thumarat, U, Kawai, F, Kamitani, S. | Deposit date: | 2018-08-22 | Release date: | 2019-02-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural insights into the unique polylactate-degrading mechanism of Thermobifida alba cutinase. Febs J., 286, 2019
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5W56
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![BU of 5w56 by Molmil](/molmil-images/mine/5w56) | Structure of Apo AztC | Descriptor: | GLYCEROL, Periplasmic solute binding protein, SODIUM ION | Authors: | Avalos, D, Yukl, E.T. | Deposit date: | 2017-06-14 | Release date: | 2017-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mechanisms of zinc binding to the solute-binding protein AztC and transfer from the metallochaperone AztD. J. Biol. Chem., 292, 2017
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5FOB
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![BU of 5fob by Molmil](/molmil-images/mine/5fob) | Crystal Structure of Human Complement C3b in complex with Smallpox Inhibitor of Complement (SPICE) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COMPLEMENT C3 BETA CHAIN, ... | Authors: | Forneris, F, Wu, J, Xue, X, Gros, P. | Deposit date: | 2015-11-18 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Regulators of Complement Activity Mediate Inhibitory Mechanisms Through a Common C3B-Binding Mode. Embo J., 35, 2016
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4LXZ
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![BU of 4lxz by Molmil](/molmil-images/mine/4lxz) | Structure of Human HDAC2 in complex with SAHA (vorinostat) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Fong, R, Lupardus, P.J. | Deposit date: | 2013-07-30 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability. J.Biol.Chem., 288, 2013
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6S9Z
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![BU of 6s9z by Molmil](/molmil-images/mine/6s9z) | Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-15 | Release date: | 2020-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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3ABR
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![BU of 3abr by Molmil](/molmil-images/mine/3abr) | |
5FJC
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![BU of 5fjc by Molmil](/molmil-images/mine/5fjc) | |