6IO0
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![BU of 6io0 by Molmil](/molmil-images/mine/6io0) | Human IDH1 R132C mutant complexed with compound A. | Descriptor: | (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Suzuki, M, Baba, D, Hanzawa, H. | Deposit date: | 2018-10-29 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Potent Blood-Brain Barrier-Permeable Mutant IDH1 Inhibitor Suppresses the Growth of Glioblastoma with IDH1 Mutation in a Patient-Derived Orthotopic Xenograft Model. Mol.Cancer Ther., 19, 2020
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6IZN
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![BU of 6izn by Molmil](/molmil-images/mine/6izn) | Crystal structure of the PPARgamma-LBD complexed with compound 3g | Descriptor: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-12-20 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Activity Relationship Studies of 3- or 4-Pyridine Derivatives of DS-6930. Acs Med.Chem.Lett., 10, 2019
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4IMY
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![BU of 4imy by Molmil](/molmil-images/mine/4imy) | |
6JLG
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![BU of 6jlg by Molmil](/molmil-images/mine/6jlg) | Crystal Structure of HasAp with Co-9,10,19,20-Tetraphenylporphycene | Descriptor: | GLYCEROL, Heme acquisition protein HasA, PHOSPHATE ION, ... | Authors: | Sakakibara, E, Shisaka, Y, Onoda, H, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | Deposit date: | 2019-03-05 | Release date: | 2020-03-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Highly malleable haem-binding site of the haemoprotein HasA permits stable accommodation of bulky tetraphenylporphycenes. Rsc Adv, 9, 2019
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6JKK
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![BU of 6jkk by Molmil](/molmil-images/mine/6jkk) | Crystal structure of BubR1 kinase domain | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Mitotic checkpoint control protein kinase BUB1 | Authors: | Lin, L, Ye, S, Huang, Y, Liu, X, Zhang, R, Yao, X. | Deposit date: | 2019-03-01 | Release date: | 2019-06-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | BubR1 phosphorylates CENP-E as a switch enabling the transition from lateral association to end-on capture of spindle microtubules. Cell Res., 29, 2019
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6HB8
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![BU of 6hb8 by Molmil](/molmil-images/mine/6hb8) | Crystal structure of OXA-517 beta-lactamase | Descriptor: | 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, Beta-lactamase, ... | Authors: | Raczynska, J.E, Dabos, L, Zavala, A, Retailleau, P, Iorga, B, Jaskolski, M, Naas, T. | Deposit date: | 2018-08-09 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Genetic, biochemical and structural characterization of OXA-517, an OXA-48-like extended-spectrum cephalosporins and carbapenems-hydrolyzing beta-lactamase To Be Published
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6HI1
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![BU of 6hi1 by Molmil](/molmil-images/mine/6hi1) | PI3 Kinase Delta in complex with 3[6(morpholin4yl)pyridin2yl]phenol | Descriptor: | 3-(6-morpholin-4-ylpyridin-2-yl)phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Summers, D, Peace, S. | Deposit date: | 2018-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. To be published
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4JFA
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![BU of 4jfa by Molmil](/molmil-images/mine/4jfa) | Crystal Structure of Plasmodium falciparum Tryptophanyl-tRNA synthetase | Descriptor: | BETA-MERCAPTOETHANOL, POTASSIUM ION, TRYPTOPHAN, ... | Authors: | Khan, S, Garg, A, Manickam, Y, Sharma, A. | Deposit date: | 2013-02-28 | Release date: | 2014-01-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An appended domain results in an unusual architecture for malaria parasite tryptophanyl-tRNA synthetase Plos One, 8, 2013
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6HGC
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![BU of 6hgc by Molmil](/molmil-images/mine/6hgc) | Structure of Calypso in complex with DEUBAD of ASX | Descriptor: | Polycomb protein Asx, Ubiquitin carboxyl-terminal hydrolase calypso,Ubiquitin carboxyl-terminal hydrolase calypso | Authors: | De, I, Chittock, E.C, Groetsch, H, Miller, T.C.R, McCarthy, A.A, Mueller, C.W. | Deposit date: | 2018-08-23 | Release date: | 2019-01-23 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Structural Basis for the Activation of the Deubiquitinase Calypso by the Polycomb Protein ASX. Structure, 27, 2019
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6HI9
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![BU of 6hi9 by Molmil](/molmil-images/mine/6hi9) | PI3 Kinase Delta in complex with 3[6(oxan4yl)pyridin2yl]phenol | Descriptor: | 3-[6-(oxan-4-yl)pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Summers, D, Peace, S. | Deposit date: | 2018-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. To be published
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6HCW
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![BU of 6hcw by Molmil](/molmil-images/mine/6hcw) | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | Deposit date: | 2018-08-16 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCV
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![BU of 6hcv by Molmil](/molmil-images/mine/6hcv) | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with a chromone ligand | Descriptor: | 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide, Lysine--tRNA ligase | Authors: | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | Deposit date: | 2018-08-16 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc.Natl.Acad.Sci.USA, 116, 2019
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4JHZ
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![BU of 4jhz by Molmil](/molmil-images/mine/4jhz) | Structure of E. coli beta-Glucuronidase bound with a novel, potent inhibitor 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide | Descriptor: | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide, Beta-glucuronidase | Authors: | Roberts, A.B, Wallace, B.D, Redinbo, M.R. | Deposit date: | 2013-03-05 | Release date: | 2013-08-28 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.831 Å) | Cite: | Molecular Insights into Microbial beta-Glucuronidase Inhibition to Abrogate CPT-11 Toxicity. Mol.Pharmacol., 84, 2013
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6IQM
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![BU of 6iqm by Molmil](/molmil-images/mine/6iqm) | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase Complexed with NAD+ from Lactobacillus plantarum | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glyceraldehyde-3-phosphate dehydrogenase, ... | Authors: | Yoneda, K, Kinoshita, H. | Deposit date: | 2018-11-08 | Release date: | 2018-11-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase from Lactobacillus plantarum: Insight into the Mercury Binding Mechanism Milk Sci, 68, 2019
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6IVX
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![BU of 6ivx by Molmil](/molmil-images/mine/6ivx) | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | Deposit date: | 2018-12-04 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. J. Med. Chem., 62, 2019
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4H8K
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![BU of 4h8k by Molmil](/molmil-images/mine/4h8k) | Crystal structure of LC11-RNase H1 in complex with RNA/DNA hybrid | Descriptor: | DNA (5'-D(*GP*GP*AP*AP*TP*CP*AP*GP*GP*TP*GP*TP*CP*G)-3'), RNA (5'-R(*CP*GP*AP*CP*AP*CP*CP*UP*GP*AP*UP*UP*CP*C)-3'), Ribonuclease H | Authors: | Nguyen, T.N, You, D.J, Matsumoto, H, Kanaya, E, Kanaya, S. | Deposit date: | 2012-09-23 | Release date: | 2013-09-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of metagenome-derived LC11-RNase H1 in complex with RNA/DNA hybrid J.Struct.Biol., 182, 2013
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6IQV
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![BU of 6iqv by Molmil](/molmil-images/mine/6iqv) | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase Complexed with Hg2+ from Lactobacillus plantarum | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glyceraldehyde-3-phosphate dehydrogenase, ... | Authors: | Yoneda, K, Kinoshita, H. | Deposit date: | 2018-11-09 | Release date: | 2018-11-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal Structure of Cell Surface Glyceraldehyde-3-Phosphate Dehydrogenase from Lactobacillus plantarum: Insight into the Mercury Binding Mechanism Milk Sci, 68, 2019
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4GP8
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![BU of 4gp8 by Molmil](/molmil-images/mine/4gp8) | Structure of Recombinant Cytochrome ba3 Oxidase mutant Y133W+T231F from Thermus thermophilus | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, ... | Authors: | Li, Y, Chen, Y, Stout, C.D. | Deposit date: | 2012-08-20 | Release date: | 2013-01-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Ligand Access to the Active Site in Thermus thermophilusba(3) and Bovine Heart aa(3) Cytochrome Oxidases. Biochemistry, 52, 2013
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6KFZ
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![BU of 6kfz by Molmil](/molmil-images/mine/6kfz) | SufS from Bacillus subtilis, soaked with L-cysteine for 90 sec at 1.96 angstrom resolution | Descriptor: | Cysteine desulfurase SufS, DI(HYDROXYETHYL)ETHER, N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Snapshots of PLP-substrate and PLP-product external aldimines as intermediates in two types of cysteine desulfurase enzymes. Febs J., 287, 2020
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6IZM
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![BU of 6izm by Molmil](/molmil-images/mine/6izm) | Crystal structure of the PPARgamma-LBD complexed with compound 1l | Descriptor: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | Authors: | Matsui, Y, Hanzawa, H. | Deposit date: | 2018-12-20 | Release date: | 2019-03-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Activity Relationship Studies of 3- or 4-Pyridine Derivatives of DS-6930. Acs Med.Chem.Lett., 10, 2019
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6HI2
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![BU of 6hi2 by Molmil](/molmil-images/mine/6hi2) | PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol | Descriptor: | 3-[6-[(1~{S},6~{R})-3-oxabicyclo[4.1.0]heptan-6-yl]pyridin-2-yl]phenol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Convery, M.A, Summers, D, Peace, S. | Deposit date: | 2018-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A theoretical and experimental investigation into the conformational bias of aryl cyclopropylpyrans, novel bioisosteres for N-aryl morpholines. to be published
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6KFY
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![BU of 6kfy by Molmil](/molmil-images/mine/6kfy) | |
6KG1
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![BU of 6kg1 by Molmil](/molmil-images/mine/6kg1) | NifS from Helicobacter pylori, soaked with L-cysteine for 180 sec | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID, CHLORIDE ION, Cysteine desulfurase IscS, ... | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Snapshots of PLP-substrate and PLP-product external aldimines as intermediates in two types of cysteine desulfurase enzymes. Febs J., 287, 2020
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6KG0
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![BU of 6kg0 by Molmil](/molmil-images/mine/6kg0) | NifS from Helicobacter pylori, soaked with L-cysteine for 118 sec | Descriptor: | CHLORIDE ION, Cysteine desulfurase IscS, ISOPROPYL ALCOHOL, ... | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Snapshots of PLP-substrate and PLP-product external aldimines as intermediates in two types of cysteine desulfurase enzymes. Febs J., 287, 2020
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6HCU
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![BU of 6hcu by Molmil](/molmil-images/mine/6hcu) | Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum bound to a difluoro cyclohexyl chromone ligand | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, HISTIDINE, ... | Authors: | Tamjar, J, Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | Deposit date: | 2018-08-16 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc.Natl.Acad.Sci.USA, 116, 2019
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