7DIA
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![BU of 7dia by Molmil](/molmil-images/mine/7dia) | Falcilysin in complex with mefloquine | Descriptor: | (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | Deposit date: | 2020-11-18 | Release date: | 2021-12-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development. Cell Chem Biol, 31, 2024
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6AJF
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![BU of 6ajf by Molmil](/molmil-images/mine/6ajf) | Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Drug exporters of the RND superfamily-like protein,Endolysin, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside | Authors: | Zhang, B, Li, J, Yang, X.L, Wu, L.J, Yang, H.T, Rao, Z.H. | Deposit date: | 2018-08-27 | Release date: | 2018-12-26 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target. Cell, 176, 2019
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7DI7
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![BU of 7di7 by Molmil](/molmil-images/mine/7di7) | Falcilysin in complex with chloroquine | Descriptor: | ACETATE ION, Falcilysin, N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE, ... | Authors: | Lin, J.Q, El Sahili, A, Lescar, J. | Deposit date: | 2020-11-18 | Release date: | 2021-12-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of an inhibitory pocket in falcilysin provides a new avenue for malaria drug development. Cell Chem Biol, 31, 2024
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2J4C
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![BU of 2j4c by Molmil](/molmil-images/mine/2j4c) | Structure of human Butyrylcholinesterase in complex with 10mM HgCl2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, ... | Authors: | Colletier, J.P, Frasco, M.F, Carvalho, F, Guilhermino, L, Stojan, J, Fournier, D, Weik, M. | Deposit date: | 2006-08-28 | Release date: | 2007-03-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Mechanisms of Cholinesterase Inhibition by Inorganic Mercury. FEBS J., 274, 2007
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5U7D
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![BU of 5u7d by Molmil](/molmil-images/mine/5u7d) | PDE2 catalytic domain complexed with inhibitors | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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7DL6
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![BU of 7dl6 by Molmil](/molmil-images/mine/7dl6) | The co-crystal structure of DYRK2 with a small molecule inhibitor 18 | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol | Authors: | Wei, T, Xiao, J. | Deposit date: | 2020-11-26 | Release date: | 2021-12-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.648 Å) | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry. Elife, 11, 2022
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3F13
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![BU of 3f13 by Molmil](/molmil-images/mine/3f13) | Crystal structure of putative nudix hydrolase family member from Chromobacterium violaceum | Descriptor: | putative nudix hydrolase family member | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Do, J, Romero, R, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2008-10-27 | Release date: | 2008-11-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of putative nudix hydrolase family member from Chromobacterium violaceum To be Published
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7N3L
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![BU of 7n3l by Molmil](/molmil-images/mine/7n3l) | Co-complex CYP46A1 with 0420 (compound 6) | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N3M
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![BU of 7n3m by Molmil](/molmil-images/mine/7n3m) | Co-complex CYP46A1 with 0431 (compound 17) | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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3F2N
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![BU of 3f2n by Molmil](/molmil-images/mine/3f2n) | Crystal Structure of Human Haspin with an Imidazo-pyridazine ligand | Descriptor: | (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Yue, W.W, Murray, J.W, Pike, A.C.W, Von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2008-10-30 | Release date: | 2008-12-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Human Haspin with an Imidazo-pyridazine ligand To be Published
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4E53
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![BU of 4e53 by Molmil](/molmil-images/mine/4e53) | Calmodulin and Nm peptide complex | Descriptor: | Calmodulin, Linker, IQ motif of Neuromodulin | Authors: | Kumar, V, Sivaraman, J. | Deposit date: | 2012-03-13 | Release date: | 2013-03-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural basis for the interaction of unstructured neuron specific substrates neuromodulin and neurogranin with calmodulin Sci Rep, 3, 2013
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3W26
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![BU of 3w26 by Molmil](/molmil-images/mine/3w26) | The high-resolution crystal structure of TsXylA, intracellular xylanase from /Thermoanaerobacterium saccharolyticum JW/SL-YS485/: the complex of the E146A mutant with xylotriose | Descriptor: | Glycoside hydrolase family 10, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | Authors: | Han, X, Gao, J, Shang, N, Huang, C.-H, Ko, T.-P, Zhu, Z, Wiegel, J, Shao, W, Guo, R.-T. | Deposit date: | 2012-11-27 | Release date: | 2013-04-03 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and functional analyses of catalytic domain of GH10 xylanase from Thermoanaerobacterium saccharolyticum JW/SL-YS485 Proteins, 81, 2013
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7N97
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![BU of 7n97 by Molmil](/molmil-images/mine/7n97) | State 2 of TcdB and FZD2 at pH5 | Descriptor: | Frizzled-2, Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-17 | Release date: | 2022-03-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (5.1 Å) | Cite: | Structural Basis for Receptor Recognition of the Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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7N8X
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![BU of 7n8x by Molmil](/molmil-images/mine/7n8x) | Partial C. difficile TcdB and CSPG4 fragment | Descriptor: | Chondroitin sulfate proteoglycan 4, Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-16 | Release date: | 2022-03-02 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural Basis for Receptor Recognition of Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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7NC0
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![BU of 7nc0 by Molmil](/molmil-images/mine/7nc0) | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer | Descriptor: | A33 Fab heavy chain, A33 Fab light chain | Authors: | Tang, J, Zhang, C, Dalby, P, Kozielski, F. | Deposit date: | 2021-01-28 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer To Be Published
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5F3K
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![BU of 5f3k by Molmil](/molmil-images/mine/5f3k) | X-Ray Crystallographic Structure of hTrap1 N-terminal Domain-apo | Descriptor: | Heat shock protein 75 kDa, mitochondrial | Authors: | Sung, N, Lee, J, Kim, J, Chang, C, Joachimiak, A, Lee, S, Tsai, F.T.F. | Deposit date: | 2015-12-02 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Mitochondrial Hsp90 is a ligand-activated molecular chaperone coupling ATP binding to dimer closure through a coiled-coil intermediate. Proc.Natl.Acad.Sci.USA, 113, 2016
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4Q78
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![BU of 4q78 by Molmil](/molmil-images/mine/4q78) | Structure-assisted design of carborane-based inhibitors of carbonic anhydrase | Descriptor: | 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Mader, P, Brynda, J, Rezacova, P. | Deposit date: | 2014-04-24 | Release date: | 2015-03-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations. Biomed Res Int, 2014, 2014
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7NFA
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![BU of 7nfa by Molmil](/molmil-images/mine/7nfa) | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer | Descriptor: | A33 Fab heavy chain, A33 Fab light chain | Authors: | Tang, J, Zhang, C, Dalby, P, Kozielski, F. | Deposit date: | 2021-02-05 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer To Be Published
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1FB9
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![BU of 1fb9 by Molmil](/molmil-images/mine/1fb9) | |
7N9Q
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![BU of 7n9q by Molmil](/molmil-images/mine/7n9q) | State 3 of TcdB and FZD2 at pH5 | Descriptor: | Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-18 | Release date: | 2022-03-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structural Basis for Receptor Recognition of Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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5TOW
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![BU of 5tow by Molmil](/molmil-images/mine/5tow) | Crystal structure of the inactive form of S-adenosyl-L-homocysteine hydrolase from Thermotoga maritima in ternary complex with NADH and Adenosine | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ADENOSINE, ... | Authors: | Czyrko, J, Brzezinski, K. | Deposit date: | 2016-10-19 | Release date: | 2017-07-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | S-adenosyl-L-homocysteine hydrolase from a hyperthermophile (Thermotoga maritima) is expressed in Escherichia coli in inactive form - Biochemical and structural studies. Int. J. Biol. Macromol., 104, 2017
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7N9S
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![BU of 7n9s by Molmil](/molmil-images/mine/7n9s) | TcdB and frizzled-2 CRD complex | Descriptor: | Frizzled-2, Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-18 | Release date: | 2022-03-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (5.1 Å) | Cite: | Structural Basis for Receptor Recognition of Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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7N9R
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![BU of 7n9r by Molmil](/molmil-images/mine/7n9r) | state 4 of TcdB and FZD2 at pH5 | Descriptor: | Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-18 | Release date: | 2022-03-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (5.9 Å) | Cite: | Structural Basis for Receptor Recognition of Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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1FMU
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![BU of 1fmu by Molmil](/molmil-images/mine/1fmu) | STRUCTURE OF NATIVE PROTEINASE A IN P3221 SPACE GROUP. | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, SACCHAROPEPSIN, ... | Authors: | Gustchina, A, Li, M, Phylip, L.H, Lees, W.E, Kay, J, Wlodawer, A. | Deposit date: | 2000-08-18 | Release date: | 2002-07-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | An unusual orientation for Tyr75 in the active site of the aspartic proteinase from Saccharomyces cerevisiae. Biochem.Biophys.Res.Commun., 295, 2002
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7N9Y
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![BU of 7n9y by Molmil](/molmil-images/mine/7n9y) | Full-length TcdB and CSPG4 (401-560) complex | Descriptor: | Chondroitin sulfate proteoglycan 4, Toxin B | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2021-06-18 | Release date: | 2022-03-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | Structural Basis for Receptor Recognition of Clostridium difficile Toxin B and its Dissociation upon Acidification To Be Published
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