7Q1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1m by Molmil](/molmil-images/mine/7q1m) | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
|
|
7PR6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pr6 by Molmil](/molmil-images/mine/7pr6) | Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727 | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | Deposit date: | 2021-09-20 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7Q1N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1n by Molmil](/molmil-images/mine/7q1n) | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
|
|
7Q1P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1p by Molmil](/molmil-images/mine/7q1p) | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
|
|
3VD4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vd4 by Molmil](/molmil-images/mine/3vd4) | E. coli (lacZ) beta-galactosidase (N460D) in complex with IPTG | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ... | Authors: | Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E. | Deposit date: | 2012-01-04 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability. Arch.Biochem.Biophys., 521, 2012
|
|
7Q5C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q5c by Molmil](/molmil-images/mine/7q5c) | Crystal structure of OmpG in space group 96 | Descriptor: | Outer membrane porin G, SODIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Nguyen, T.T.M, Khan, A.R, Barringer, R, McManus, J.J, Race, P.R. | Deposit date: | 2021-11-03 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.717 Å) | Cite: | Experimental phase diagrams to optimise OmpG To Be Published
|
|
3VR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vr8 by Molmil](/molmil-images/mine/3vr8) | Mitochondrial rhodoquinol-fumarate reductase from the parasitic nematode Ascaris suum | Descriptor: | 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione, Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Shimizu, H, Shiba, T, Inaoka, D.K, Osanai, A, Kita, K, Sakamoto, K, Harada, S. | Deposit date: | 2012-04-07 | Release date: | 2012-07-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Crystal structure of mitochondrial quinol-fumarate reductase from the parasitic nematode Ascaris suum J.Biochem., 151, 2012
|
|
3Q6S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3q6s by Molmil](/molmil-images/mine/3q6s) | |
3VI0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vi0 by Molmil](/molmil-images/mine/3vi0) | |
3QBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qbg by Molmil](/molmil-images/mine/3qbg) | Anion-free blue form of pharaonis halorhodopsin | Descriptor: | BACTERIORUBERIN, Halorhodopsin, RETINAL, ... | Authors: | Kouyama, T, Kanada, S. | Deposit date: | 2011-01-13 | Release date: | 2011-08-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of an O-like blue form and an anion-free yellow form of pharaonis halorhodopsin J.Mol.Biol., 413, 2011
|
|
7Q1O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q1o by Molmil](/molmil-images/mine/7q1o) | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | Deposit date: | 2021-10-20 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
|
|
3QE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qe7 by Molmil](/molmil-images/mine/3qe7) | Crystal Structure of Uracil Transporter--UraA | Descriptor: | URACIL, Uracil permease, nonyl beta-D-glucopyranoside | Authors: | Lu, F.R, Li, S, Yan, N. | Deposit date: | 2011-01-20 | Release date: | 2011-03-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.781 Å) | Cite: | Structure and mechanism of the uracil transporter UraA Nature, 472, 2011
|
|
3QI3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qi3 by Molmil](/molmil-images/mine/3qi3) | Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691 | Descriptor: | 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Hou, J, Xu, J, Liu, M, Zhao, R, Lou, H, Ke, H. | Deposit date: | 2011-01-26 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic Acid, and role of the invariant glutamine. Plos One, 6, 2011
|
|
7Q4W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q4w by Molmil](/molmil-images/mine/7q4w) | CryoEM structure of electron bifurcating Fe-Fe hydrogenase HydABC complex A. woodii in the oxidised state | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | Authors: | Kumar, A, Saura, P, Poeverlein, M.C, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | Deposit date: | 2021-11-02 | Release date: | 2023-02-15 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.78 Å) | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. J.Am.Chem.Soc., 145, 2023
|
|
7Q4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q4v by Molmil](/molmil-images/mine/7q4v) | Electron bifurcating hydrogenase - HydABC from A. woodii | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | Authors: | Katsyv, A, Kumar, A, Saura, P, Poeverlein, M.C, Freibert, S.A, Stripp, S, Jain, S, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | Deposit date: | 2021-11-02 | Release date: | 2023-02-22 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC. J.Am.Chem.Soc., 145, 2023
|
|
3VVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vvk by Molmil](/molmil-images/mine/3vvk) | |
3QU3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qu3 by Molmil](/molmil-images/mine/3qu3) | Crystal structure of IRF-7 DBD apo form | Descriptor: | 1,2-ETHANEDIOL, Interferon regulatory factor 7, SODIUM ION | Authors: | De Ioannes, P.E, Escalante, C.R, Aggarwal, A.K. | Deposit date: | 2011-02-23 | Release date: | 2011-06-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structures of apo IRF-3 and IRF-7 DNA binding domains: effect of loop L1 on DNA binding. Nucleic Acids Res., 39, 2011
|
|
3VZM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vzm by Molmil](/molmil-images/mine/3vzm) | Crystal structure of the Bacillus circulans endo-beta-(1,4)-xylanase (BcX) E172H mutant with Glu78 covalently bonded to 2-deoxy-2-fluoro-xylobiose | Descriptor: | Endo-1,4-beta-xylanase, beta-D-xylopyranose-(1-4)-1,5-anhydro-2-deoxy-2-fluoro-D-xylitol | Authors: | Ludwiczek, M.L, D'Angelo, I, Yalloway, G.N, Okon, M, Nielsen, J.E, Strynadka, N.C, Withers, S.G, McIntosh, L.P. | Deposit date: | 2012-10-15 | Release date: | 2013-05-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Strategies for modulating the pH-dependent activity of a family 11 glycoside hydrolase Biochemistry, 52, 2013
|
|
3VXD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vxd by Molmil](/molmil-images/mine/3vxd) | Crystal structure of unsaturated glucuronyl hydrolase mutant D115N from Streptcoccus agalactiae | Descriptor: | Putative uncharacterized protein gbs1889, SULFATE ION | Authors: | Nakamichi, Y, Maruyama, Y, Mikami, B, Hashimoto, W, Murata, K. | Deposit date: | 2012-09-11 | Release date: | 2012-10-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of unsaturated glucuronyl hydrolase mutant D115N from Streptcoccus agalactiae To be Published
|
|
3QXQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qxq by Molmil](/molmil-images/mine/3qxq) | Structure of the bacterial cellulose synthase subunit Z in complex with cellopentaose | Descriptor: | Endoglucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Zimmer, J. | Deposit date: | 2011-03-02 | Release date: | 2011-03-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Apo- and cellopentaose-bound structures of the bacterial cellulose synthase subunit BcsZ. J.Biol.Chem., 286, 2011
|
|
3VZJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vzj by Molmil](/molmil-images/mine/3vzj) | Crystal structure of the Bacillus circulans endo-beta-(1,4)-xylanase (BcX) E172H mutant | Descriptor: | Endo-1,4-beta-xylanase, SULFATE ION | Authors: | Ludwiczek, M.L, D'Angelo, I, Yalloway, G.N, Okon, M, Nielsen, J.E, Strynadka, N.C, Withers, S.G, McIntosh, L.P. | Deposit date: | 2012-10-14 | Release date: | 2013-05-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.406 Å) | Cite: | Strategies for modulating the pH-dependent activity of a family 11 glycoside hydrolase Biochemistry, 52, 2013
|
|
3WIY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wiy by Molmil](/molmil-images/mine/3wiy) | Crystal structure of Mcl-1 in complex with compound 10 | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | Deposit date: | 2013-09-26 | Release date: | 2013-11-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J.Med.Chem., 56, 2013
|
|
7QJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qj5 by Molmil](/molmil-images/mine/7qj5) | |
3WPD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wpd by Molmil](/molmil-images/mine/3wpd) | Crystal structure of horse TLR9 in complex with inhibitory DNA4084 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-D(*CP*CP*TP*GP*GP*AP*TP*GP*GP*G)-3'), ... | Authors: | Ohto, U, Tanji, H, Shimizu, T. | Deposit date: | 2014-01-11 | Release date: | 2015-02-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9 Nature, 520, 2015
|
|
3QU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qu6 by Molmil](/molmil-images/mine/3qu6) | Crystal structure of IRF-3 DBD free form | Descriptor: | CHLORIDE ION, IRF3 protein, SODIUM ION, ... | Authors: | De Ioannes, P.E, Escalante, C.R, Aggarwal, A.K. | Deposit date: | 2011-02-23 | Release date: | 2011-06-01 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of apo IRF-3 and IRF-7 DNA binding domains: effect of loop L1 on DNA binding. Nucleic Acids Res., 39, 2011
|
|