3DFZ
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![BU of 3dfz by Molmil](/molmil-images/mine/3dfz) | SirC, precorrin-2 dehydrogenase | Descriptor: | GLYCEROL, Precorrin-2 dehydrogenase, SULFATE ION | Authors: | Schubert, H.L, Hill, C.P, Warren, M.J. | Deposit date: | 2008-06-12 | Release date: | 2008-10-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and function of SirC from Bacillus megaterium: a metal-binding precorrin-2 dehydrogenase Biochem.J., 415, 2008
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6HMY
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4PUP
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![BU of 4pup by Molmil](/molmil-images/mine/4pup) | 2.75 Angstrom resolution crystal structure of uncharacterized protein from Burkholderia cenocepacia J2315 | Descriptor: | Uncharacterized protein | Authors: | Halavaty, A.S, Filippova, E.V, Wawrzak, Z, Kiryukhina, O, Minasov, G, Jedrzejczak, R, Shuvalova, L, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-03-13 | Release date: | 2014-04-16 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | 2.75 Angstrom resolution crystal structure of uncharacterized protein from Burkholderia cenocepacia J2315 To be Published
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8VXE
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![BU of 8vxe by Molmil](/molmil-images/mine/8vxe) | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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3VHZ
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6XTB
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1W7H
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![BU of 1w7h by Molmil](/molmil-images/mine/1w7h) | p38 Kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(BENZYLOXY)PYRIDIN-2-AMINE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Jhoti, H, Gill, A, Cleasby, A, Devine, L. | Deposit date: | 2004-09-02 | Release date: | 2005-02-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.214 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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1WBT
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![BU of 1wbt by Molmil](/molmil-images/mine/1wbt) | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | Descriptor: | 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | Authors: | Tickle, J, Cleasby, A, Devine, L.A, Jhoti, H. | Deposit date: | 2004-11-05 | Release date: | 2005-11-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation. J.Med.Chem., 48, 2005
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7O46
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![BU of 7o46 by Molmil](/molmil-images/mine/7o46) | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | Authors: | Talibov, V.O. | Deposit date: | 2021-04-05 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144, 2022
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7OC8
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![BU of 7oc8 by Molmil](/molmil-images/mine/7oc8) | Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-04-26 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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7NYT
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![BU of 7nyt by Molmil](/molmil-images/mine/7nyt) | Trichoderma reesei Cel7A E212Q mutant in complex with lactose. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | Deposit date: | 2021-03-23 | Release date: | 2022-03-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation. Febs J., 290, 2023
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7ORW
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![BU of 7orw by Molmil](/molmil-images/mine/7orw) | Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265 | Descriptor: | 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORU
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![BU of 7oru by Molmil](/molmil-images/mine/7oru) | Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORV
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![BU of 7orv by Molmil](/molmil-images/mine/7orv) | Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7ORR
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![BU of 7orr by Molmil](/molmil-images/mine/7orr) | Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022 | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z. | Deposit date: | 2021-06-06 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16. Rsc Chem Biol, 3, 2022
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7OS7
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![BU of 7os7 by Molmil](/molmil-images/mine/7os7) | Circular permutant of ribosomal protein S6, swap helix 2, L75A, A92K mutant | Descriptor: | 30S ribosomal protein S6,30S ribosomal protein S6 | Authors: | Wang, H, Logan, D.T, Oliveberg, M. | Deposit date: | 2021-06-08 | Release date: | 2022-06-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Circular permutant of ribosomal protein S6, swap helix 2, L75A, A92K mutant To Be Published
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7OOM
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7OC1
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![BU of 7oc1 by Molmil](/molmil-images/mine/7oc1) | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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7OC0
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![BU of 7oc0 by Molmil](/molmil-images/mine/7oc0) | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | Descriptor: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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5WN9
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![BU of 5wn9 by Molmil](/molmil-images/mine/5wn9) | Structure of antibody 2D10 bound to the central conserved region of RSV G | Descriptor: | Major surface glycoprotein G, scFv 2D10 | Authors: | Fedechkin, S.O, George, N.L, Wolff, J.T, Kauvar, L.M, DuBois, R.M. | Deposit date: | 2017-07-31 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.551 Å) | Cite: | Structures of respiratory syncytial virus G antigen bound to broadly neutralizing antibodies. Sci Immunol, 3, 2018
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8P22
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![BU of 8p22 by Molmil](/molmil-images/mine/8p22) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with IOTA376. | Descriptor: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine, Acetylcholine-binding protein, GLYCEROL, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-14 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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8P1E
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![BU of 8p1e by Molmil](/molmil-images/mine/8p1e) | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001613. | Descriptor: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | Deposit date: | 2023-05-11 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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4UNI
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![BU of 4uni by Molmil](/molmil-images/mine/4uni) | beta-(1,6)-galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 in complex with galactose | Descriptor: | BETA-GALACTOSIDASE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Viborg, A.H, Fredslund, F, Katayama, T, Nielsen, S.K, Svensson, B, Kitaoka, M, Lo Leggio, L, Abou Hachem, M. | Deposit date: | 2014-05-28 | Release date: | 2014-10-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A beta 1-6/ beta 1-3 galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 gives insight into sub-specificities of beta-galactoside catabolism within Bifidobacterium. Mol. Microbiol., 2014
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4UM3
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![BU of 4um3 by Molmil](/molmil-images/mine/4um3) | Engineered Ls-AChBP with alpha4-alpha4 binding pocket in complex with NS3920 | Descriptor: | 1-(6-bromopyridin-3-yl)-1,4-diazepane, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE BINDING PROTEIN, ... | Authors: | Shahsavar, A, Kastrup, J.S, Balle, T, Gajhede, M. | Deposit date: | 2014-05-14 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Achbp Engineered to Mimic the Alpha4-Alpha4 Binding Pocket in Alpha4Beta2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity Mol.Pharmacol., 88, 2015
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4UOQ
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![BU of 4uoq by Molmil](/molmil-images/mine/4uoq) | Nucleophile mutant (E324A) of beta-(1,6)-galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 | Descriptor: | BETA-GALACTOSIDASE, DI(HYDROXYETHYL)ETHER, TETRAETHYLENE GLYCOL, ... | Authors: | Viborg, A.H, Fredslund, F, Katayama, T, Nielsen, S.K, Svensson, B, Kitaoka, M, Lo Leggio, L, Abou Hachem, M. | Deposit date: | 2014-06-09 | Release date: | 2014-10-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A beta 1-6/ beta 1-3 galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 gives insight into sub-specificities of beta-galactoside catabolism within Bifidobacterium. Mol. Microbiol., 2014
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