6VCR
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![BU of 6vcr by Molmil](/molmil-images/mine/6vcr) | Crystal structure of E.coli RppH in complex with CTP | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, PYROPHOSPHATE, RNA pyrophosphohydrolase, ... | Authors: | Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A. | Deposit date: | 2019-12-21 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH. Nucleic Acids Res., 48, 2020
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8DJC
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![BU of 8djc by Molmil](/molmil-images/mine/8djc) | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide | Descriptor: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Muckelbauer, J.K. | Deposit date: | 2022-06-30 | Release date: | 2023-03-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.463 Å) | Cite: | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors. J.Med.Chem., 66, 2023
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5NEW
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5YEA
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![BU of 5yea by Molmil](/molmil-images/mine/5yea) | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | Descriptor: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2017-09-15 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.805 Å) | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
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3T26
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![BU of 3t26 by Molmil](/molmil-images/mine/3t26) | Orthorhombic trypsin (bovine) in the presence of sarcosine | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Cahn, J, Venkat, M, Marshall, H, Juers, D. | Deposit date: | 2011-07-22 | Release date: | 2011-12-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The use of trimethylamine N-oxide as a primary precipitating agent and related methylamine osmolytes as cryoprotective agents for macromolecular crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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5JTT
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![BU of 5jtt by Molmil](/molmil-images/mine/5jtt) | Crystal structure of GPb in complex with 8a | Descriptor: | (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | Authors: | Kantsadi, A.L, Stravodimos, G.A, Chatzileontiadou, D.S.M, Leonidas, D.D. | Deposit date: | 2016-05-09 | Release date: | 2016-08-24 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthetic, enzyme kinetic, and protein crystallographic studies of C-beta-d-glucopyranosyl pyrroles and imidazoles reveal and explain low nanomolar inhibition of human liver glycogen phosphorylase. Eur.J.Med.Chem., 123, 2016
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6VFZ
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![BU of 6vfz by Molmil](/molmil-images/mine/6vfz) | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-07 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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3T1N
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5AEE
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![BU of 5aee by Molmil](/molmil-images/mine/5aee) | A bacterial protein structure in glycoside hydrolase family 31 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-nitrophenyl alpha-D-6-sulfoquinovoside, ALPHA-GLUCOSIDASE YIHQ, ... | Authors: | Jin, Y, Speciale, G, Davies, G.J, Williams, S.J, Goddard-Borger, E.D. | Deposit date: | 2015-08-28 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Yihq is a Sulfoquinovosidase that Cleaves Sulfoquinovosyl Diacylglyceride Sulfolipids. Nat.Chem.Biol., 12, 2016
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5YGU
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![BU of 5ygu by Molmil](/molmil-images/mine/5ygu) | Crystal structure of Escherichia coli (strain K12) mRNA Decapping Complex RppH-DapF | Descriptor: | Diaminopimelate epimerase, IODIDE ION, L(+)-TARTARIC ACID, ... | Authors: | Wang, Q, Guan, Z.Y, Zhang, D.L, Zou, T.T, Yin, P. | Deposit date: | 2017-09-27 | Release date: | 2018-06-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | DapF stabilizes the substrate-favoring conformation of RppH to stimulate its RNA-pyrophosphohydrolase activity in Escherichia coli. Nucleic Acids Res., 46, 2018
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3BDY
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![BU of 3bdy by Molmil](/molmil-images/mine/3bdy) | Dual specific bH1 Fab in complex with VEGF | Descriptor: | Fab Fragment -Heavy Chain, Fab Fragment -Light Chain, GLYCEROL, ... | Authors: | Bostrom, J.M, Wiesmann, C, Appleton, B.A. | Deposit date: | 2007-11-15 | Release date: | 2008-11-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Variants of the antibody herceptin that interact with HER2 and VEGF at the antigen binding site Science, 323, 2009
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5NEJ
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3ZKP
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5JW3
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![BU of 5jw3 by Molmil](/molmil-images/mine/5jw3) | Structure of MEDI8852 Fab Fragment in Complex with H7 HA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | Authors: | Collins, P.J, Neu, U, Walker, P.A, Vorlaender, M.K, Ogrodowicz, R.W, Martin, S.R, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2016-05-11 | Release date: | 2016-08-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.75 Å) | Cite: | Structure and Function Analysis of an Antibody Recognizing All Influenza A Subtypes. Cell, 166, 2016
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5A2D
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8AM1
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![BU of 8am1 by Molmil](/molmil-images/mine/8am1) | Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium | 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, AMMONIUM ION, ... | Authors: | Nachon, F, Brazzolotto, X, Dias, J. | Deposit date: | 2022-08-02 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions. Chembiochem, 23, 2022
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8AM2
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![BU of 8am2 by Molmil](/molmil-images/mine/8am2) | Human butyrylcholinesterase in complex with 2,2'-(((1E,1'E)-(2-phenylpyrimidine-4,6-diyl)bis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(N,N,N-trimethyl-2-oxoethan-1-aminium) | 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: | Nachon, F, Brazzolotto, X, Dias, J. | Deposit date: | 2022-08-02 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions. Chembiochem, 23, 2022
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8J5K
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![BU of 8j5k by Molmil](/molmil-images/mine/8j5k) | Structural insights into photosystem II supercomplex and trimeric FCP antennae of a centric diatom Cyclotella meneghiniana | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol, (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, ... | Authors: | Shen, L.L, Li, Z.H, Shen, J.R, Wang, W.D. | Deposit date: | 2023-04-23 | Release date: | 2023-12-20 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Structural insights into photosystem II supercomplex and trimeric FCP antennae of a centric diatom Cyclotella meneghiniana. Nat Commun, 14, 2023
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5NET
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7JPW
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![BU of 7jpw by Molmil](/molmil-images/mine/7jpw) | Rabbit Cav1.1 in the presence of 100 micromolar (R)-(+)-Bay K8644 in nanodiscs at 3.2 Angstrom resolution | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, CALCIUM ION, ... | Authors: | Yan, N, Gao, S. | Deposit date: | 2020-08-10 | Release date: | 2020-11-18 | Last modified: | 2021-03-10 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural Basis of the Modulation of the Voltage-Gated Calcium Ion Channel Ca v 1.1 by Dihydropyridine Compounds*. Angew.Chem.Int.Ed.Engl., 60, 2021
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8AFZ
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![BU of 8afz by Molmil](/molmil-images/mine/8afz) | Architecture of the ESCPE-1 membrane coat | Descriptor: | Cation-independent mannose-6-phosphate receptor, Sorting nexin-1, Sorting nexin-5 | Authors: | Lopez-Robles, C, Scaramuzza, S, Astorga-Simon, E, Ishida, M, Williamsom, C.D, Banos-Mateos, S, Gil-Carton, D, Romero, M, Vidaurrazaga, A, Fernandez-Recio, J, Rojas, A.L, Bonifacino, J.S, Castano-Diez, D, Hierro, A. | Deposit date: | 2022-07-18 | Release date: | 2023-06-21 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (10 Å) | Cite: | Architecture of the ESCPE-1 membrane coat. Nat.Struct.Mol.Biol., 30, 2023
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5MBE
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![BU of 5mbe by Molmil](/molmil-images/mine/5mbe) | Structure of a bacterial light-regulated adenylyl cylcase | Descriptor: | Beta subunit of photoactivated adenylyl cyclase, FLAVIN MONONUCLEOTIDE | Authors: | Lindner, R, Hartmann, E, Tarnawski, M, Winkler, A, Frey, D, Reinstein, J, Meinhart, A, Schlichting, I. | Deposit date: | 2016-11-08 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Photoactivation Mechanism of a Bacterial Light-Regulated Adenylyl Cyclase. J. Mol. Biol., 429, 2017
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5AA4
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![BU of 5aa4 by Molmil](/molmil-images/mine/5aa4) | Crystal structure of MltF from Pseudomonas aeruginosa in complex with cell-wall tetrapeptide | Descriptor: | MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, [6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | Deposit date: | 2015-07-23 | Release date: | 2016-10-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016
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8JC4
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![BU of 8jc4 by Molmil](/molmil-images/mine/8jc4) | Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-Pid-Phe and hydroxylamine | Descriptor: | 1-pyridin-4-ylpiperidine-4-carboxylic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | Deposit date: | 2023-05-10 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids. Mol Catal, 550, 2023
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8CW2
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![BU of 8cw2 by Molmil](/molmil-images/mine/8cw2) | Crystal structure of TDP1 complexed with compound XZ760 | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-({(4R)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic acid, ... | Authors: | Lountos, G.T, Zhao, X.Z, Wang, W, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | Deposit date: | 2022-05-18 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.811 Å) | Cite: | Identification of multidentate tyrosyl-DNA phosphodiesterase 1 (TDP1) inhibitors that simultaneously access the DNA, protein and catalytic-binding sites by oxime diversification. Rsc Chem Biol, 4, 2023
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