4N6F
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![BU of 4n6f by Molmil](/molmil-images/mine/4n6f) | Crystal structure of Amycolatopsis orientalis BexX complexed with G6P | Descriptor: | CALCIUM ION, FRUCTOSE -6-PHOSPHATE, Putative thiosugar synthase | Authors: | Zhang, X, Zhang, Y, Kinsland, C, Sasaki, E, Sun, H.G, Lu, M.J, Liu, T, Ou, A, Li, J, Chen, Y, Liu, H, Ealick, S.E. | Deposit date: | 2013-10-11 | Release date: | 2014-05-14 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Co-opting sulphur-carrier proteins from primary metabolic pathways for 2-thiosugar biosynthesis. Nature, 509, 2014
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7VNP
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![BU of 7vnp by Molmil](/molmil-images/mine/7vnp) | Structure of human KCNQ4-ML213 complex with PIP2 | Descriptor: | (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid, Calmodulin-3, POTASSIUM ION, ... | Authors: | Xu, F, Zheng, Y. | Deposit date: | 2021-10-11 | Release date: | 2021-12-01 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.79 Å) | Cite: | Structural insights into the lipid and ligand regulation of a human neuronal KCNQ channel. Neuron, 110, 2022
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5I3Y
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![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5I3W
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6VEI
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![BU of 6vei by Molmil](/molmil-images/mine/6vei) | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-02 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 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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5I3V
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![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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4YVX
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![BU of 4yvx by Molmil](/molmil-images/mine/4yvx) | Crystal structure of AKR1C3 complexed with glimepiride | Descriptor: | 3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | Deposit date: | 2015-03-20 | Release date: | 2015-11-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis Chem.Biol.Interact., 240, 2015
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6VEB
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![BU of 6veb by Molmil](/molmil-images/mine/6veb) | Precorrin-2-bound S128A S. typhimurium siroheme synthase | Descriptor: | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Pennington, J.M, Stroupe, M.E. | Deposit date: | 2019-12-31 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Siroheme synthase orients substrates for dehydrogenase and chelatase activities in a common active site. Nat Commun, 11, 2020
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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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4P59
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![BU of 4p59 by Molmil](/molmil-images/mine/4p59) | HER3 extracellular domain in complex with Fab fragment of MOR09825 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MOR09825 Fab fragment heavy chain, ... | Authors: | Sprague, E.R. | Deposit date: | 2014-03-15 | Release date: | 2014-04-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | An antibody that locks HER3 in the inactive conformation inhibits tumor growth driven by HER2 or neuregulin. Cancer Res., 73, 2013
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8SCX
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6L2P
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6L2Q
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![BU of 6l2q by Molmil](/molmil-images/mine/6l2q) | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | Descriptor: | (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | Authors: | Guo, J, Chen, B, Zhou, H. | Deposit date: | 2019-10-05 | Release date: | 2020-01-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping. Eur.J.Med.Chem., 187, 2019
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7E9B
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2NV4
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![BU of 2nv4 by Molmil](/molmil-images/mine/2nv4) | Crystal structure of UPF0066 protein AF0241 in complex with S-adenosylmethionine. Northeast Structural Genomics Consortium target GR27 | Descriptor: | ACETATE ION, S-ADENOSYLMETHIONINE, UPF0066 protein AF_0241 | Authors: | Kuzin, A.P, Abashidze, M, Seetharaman, J, Vorobiev, S.M, Fang, Y, Cunningham, K, Ma, L.C, Xiao, R, Liu, J, Baran, M, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-11-10 | Release date: | 2006-11-21 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional insights from structural genomics. J.Struct.Funct.Genom., 8, 2007
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5YF4
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![BU of 5yf4 by Molmil](/molmil-images/mine/5yf4) | A kinase complex MST4-MOB4 | Descriptor: | MOB-like protein phocein, Peptide from Serine/threonine-protein kinase 26, ZINC ION | Authors: | Chen, M, Zhou, Z.C. | Deposit date: | 2017-09-20 | Release date: | 2018-08-15 | Last modified: | 2018-09-26 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | The MST4-MOB4 complex disrupts the MST1-MOB1 complex in the Hippo-YAP pathway and plays a pro-oncogenic role in pancreatic cancer. J. Biol. Chem., 293, 2018
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1OIY
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![BU of 1oiy by Molmil](/molmil-images/mine/1oiy) | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-26 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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1OI9
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![BU of 1oi9 by Molmil](/molmil-images/mine/1oi9) | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-10 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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1OIU
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![BU of 1oiu by Molmil](/molmil-images/mine/1oiu) | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | Descriptor: | 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | Deposit date: | 2003-06-26 | Release date: | 2004-07-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2 J.Med.Chem., 47, 2004
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2OS5
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![BU of 2os5 by Molmil](/molmil-images/mine/2os5) | Macrophage migration inhibitory factor from Ancylostoma ceylanicum | Descriptor: | AceMIF, SULFATE ION | Authors: | Cho, Y, Lolis, E. | Deposit date: | 2007-02-05 | Release date: | 2007-06-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural and functional characterization of a secreted hookworm Macrophage Migration Inhibitory Factor (MIF) that interacts with the human MIF receptor CD74. J.Biol.Chem., 282, 2007
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5CD3
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![BU of 5cd3 by Molmil](/molmil-images/mine/5cd3) | Structure of immature VRC01-class antibody DRVIA7 | Descriptor: | DRVIA7 Heavy Chain, DRVIA7 Light Chain | Authors: | Kong, L, Wilson, I.A. | Deposit date: | 2015-07-02 | Release date: | 2016-04-06 | Last modified: | 2018-09-05 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Key gp120 Glycans Pose Roadblocks to the Rapid Development of VRC01-Class Antibodies in an HIV-1-Infected Chinese Donor. Immunity, 44, 2016
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1M8R
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![BU of 1m8r by Molmil](/molmil-images/mine/1m8r) | Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 7.4) | Descriptor: | 1,4-BUTANEDIOL, CADMIUM ION, phospholipase A2 | Authors: | Xu, S, Gu, L, Zhou, Y, Lin, Z. | Deposit date: | 2002-07-25 | Release date: | 2003-02-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio Biochem.Biophys.Res.Commun., 300, 2003
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5CD5
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1M8S
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![BU of 1m8s by Molmil](/molmil-images/mine/1m8s) | Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 5.9) | Descriptor: | 1,4-BUTANEDIOL, CADMIUM ION, phospholipase a2 | Authors: | Xu, S, Gu, L, Zhou, Y, Lin, Z. | Deposit date: | 2002-07-25 | Release date: | 2003-02-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio Biochem.Biophys.Res.Commun., 300, 2003
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2OBS
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![BU of 2obs by Molmil](/molmil-images/mine/2obs) | |