5HG1
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![BU of 5hg1 by Molmil](/molmil-images/mine/5hg1) | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | Descriptor: | 2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, CITRATE ANION, ... | Authors: | Campobasso, N, Zhao, B, Smallwood, A. | Deposit date: | 2016-01-07 | Release date: | 2016-03-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett., 7, 2016
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5YY6
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![BU of 5yy6 by Molmil](/molmil-images/mine/5yy6) | Crystal structure of Arabidopsis thaliana HPPD truncated mutant complexed with Benquitrione | Descriptor: | 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | Authors: | Yang, W.C, Chen, J.N, Yang, G.F. | Deposit date: | 2017-12-08 | Release date: | 2019-01-16 | Last modified: | 2019-10-09 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Crystal Structure of 4-Hydroxyphenylpyruvate Dioxygenase in Complex with Substrate Reveals a New Starting Point for Herbicide Discovery. Research (Wash D C), 2019, 2019
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6A73
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![BU of 6a73 by Molmil](/molmil-images/mine/6a73) | Complex structure of CSN2 with IP6 | Descriptor: | COP9 signalosome complex subunit 2,Endolysin, INOSITOL HEXAKISPHOSPHATE, SULFATE ION | Authors: | Liu, L, Li, D, Rao, F, Wang, T. | Deposit date: | 2018-07-02 | Release date: | 2019-07-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.447 Å) | Cite: | Basis for metabolite-dependent Cullin-RING ligase deneddylation by the COP9 signalosome. Proc.Natl.Acad.Sci.USA, 117, 2020
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6J63
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![BU of 6j63 by Molmil](/molmil-images/mine/6j63) | Crystal structure of Arabidopsis thaliana HPPD complexed with NTBC | Descriptor: | 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE, 4-hydroxyphenylpyruvate dioxygenase, FE (III) ION | Authors: | Yang, W.C, Yang, G.F. | Deposit date: | 2019-01-13 | Release date: | 2019-02-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.624 Å) | Cite: | Molecular insights into the mechanism of 4-hydroxyphenylpyruvate dioxygenase inhibition: enzyme kinetics, X-ray crystallography and computational simulations. FEBS J., 286, 2019
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1QOH
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![BU of 1qoh by Molmil](/molmil-images/mine/1qoh) | A MUTANT SHIGA-LIKE TOXIN IIE | Descriptor: | SHIGA-LIKE TOXIN IIE B SUBUNIT | Authors: | Pannu, N.S, Boodhoo, A, Armstrong, G.D, Clark, C.G, Brunton, J.L, Read, R.J. | Deposit date: | 1999-11-08 | Release date: | 2000-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A Mutant Shiga-Like Toxin Iie Bound to its Receptor Gb(3): Structure of a Group II Shiga-Like Toxin with Altered Binding Specificity Structure, 8, 2000
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3ZG6
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![BU of 3zg6 by Molmil](/molmil-images/mine/3zg6) | The novel de-long chain fatty acid function of human sirt6 | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-6, ... | Authors: | Wang, Y, Hao, Q. | Deposit date: | 2012-12-15 | Release date: | 2013-04-03 | Last modified: | 2013-04-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sirt6 Regulates Tnf-Alpha Secretion Through Hydrolysis of Long-Chain Fatty Acyl Lysine Nature, 496, 2013
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5UV1
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![BU of 5uv1 by Molmil](/molmil-images/mine/5uv1) | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluorogeranyl Diphosphate | Descriptor: | (+)-limonene synthase, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | Deposit date: | 2017-02-17 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues. Biochemistry, 56, 2017
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5UV2
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![BU of 5uv2 by Molmil](/molmil-images/mine/5uv2) | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate | Descriptor: | (+)-limonene synthase, (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | Deposit date: | 2017-02-17 | Release date: | 2017-03-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues. Biochemistry, 56, 2017
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8X1N
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![BU of 8x1n by Molmil](/molmil-images/mine/8x1n) | Cryo-EM structure of human alpha-fetoprotein | Descriptor: | Alpha-fetoprotein, PALMITIC ACID, ZINC ION, ... | Authors: | Liu, Z.M, Li, M.S, Wu, C, Liu, K. | Deposit date: | 2023-11-08 | Release date: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.31 Å) | Cite: | Structural characteristics of alpha-fetoprotein, including N-glycosylation, metal ion and fatty acid binding sites. Commun Biol, 7, 2024
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9AZX
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![BU of 9azx by Molmil](/molmil-images/mine/9azx) | Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with NDPr | Descriptor: | Non-structural protein 3, {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate | Authors: | Wallace, S.D, Bagde, S.R, Fromme, J.C. | Deposit date: | 2024-03-11 | Release date: | 2024-05-01 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.395 Å) | Cite: | GS-441524-Diphosphate-Ribose Derivatives as Nanomolar Binders and Fluorescence Polarization Tracers for SARS-CoV-2 and Other Viral Macrodomains. Acs Chem.Biol., 19, 2024
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7S5S
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![BU of 7s5s by Molmil](/molmil-images/mine/7s5s) | CTX-M-15 WT in complex with BLIP WT | Descriptor: | Beta-lactamase, Beta-lactamase inhibitory protein | Authors: | Lu, S, Palzkill, T, Hu, L.Y, Prasad, B.V.V, Sankaran, B. | Deposit date: | 2021-09-11 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An active site loop toggles between conformations to control antibiotic hydrolysis and inhibition potency for CTX-M beta-lactamase drug-resistance enzymes. Nat Commun, 13, 2022
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7OIS
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![BU of 7ois by Molmil](/molmil-images/mine/7ois) | mPI3Kd in complex with compound 7 | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | Authors: | Petersen, J. | Deposit date: | 2021-05-12 | Release date: | 2021-07-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma. J.Med.Chem., 64, 2021
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7OIJ
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![BU of 7oij by Molmil](/molmil-images/mine/7oij) | mPI3Kd in complex with an inhibitor | Descriptor: | 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ... | Authors: | Petersen, J. | Deposit date: | 2021-05-11 | Release date: | 2021-07-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma. J.Med.Chem., 64, 2021
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4X3O
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![BU of 4x3o by Molmil](/molmil-images/mine/4x3o) | Sirt2 in complex with a myristoyl peptide | Descriptor: | 1,2-ETHANEDIOL, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | Authors: | Wang, Y, Zhang, W.Z, Hao, Q. | Deposit date: | 2014-12-01 | Release date: | 2016-01-13 | Last modified: | 2022-04-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Deacylation Mechanism by SIRT2 Revealed in the 1'-SH-2'-O-Myristoyl Intermediate Structure. Cell Chem Biol, 24, 2017
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4X3P
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![BU of 4x3p by Molmil](/molmil-images/mine/4x3p) | Sirt2 in complex with a myristoyl peptide | Descriptor: | 1,2-ETHANEDIOL, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, Y, Zhang, W, Hao, Q. | Deposit date: | 2014-12-01 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Deacylation Mechanism by SIRT2 Revealed in the 1'-SH-2'-O-Myristoyl Intermediate Structure. Cell Chem Biol, 24, 2017
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8HAD
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![BU of 8had by Molmil](/molmil-images/mine/8had) | |
8HAC
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![BU of 8hac by Molmil](/molmil-images/mine/8hac) | |
7OG3
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![BU of 7og3 by Molmil](/molmil-images/mine/7og3) | IRED-88 | Descriptor: | NAD(P)-dependent oxidoreductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION | Authors: | Faller, M, Koch, E. | Deposit date: | 2021-05-06 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Machine-Directed Evolution of an Imine Reductase for Activity and Stereoselectivity Acs Catalysis, 2021
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6WEF
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![BU of 6wef by Molmil](/molmil-images/mine/6wef) | |
6WEE
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![BU of 6wee by Molmil](/molmil-images/mine/6wee) | Copper-bound M88I variant of Campylobacter jejuni P19 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COPPER (II) ION, GLYCEROL, ... | Authors: | Chan, A.C, Murphy, M.E. | Deposit date: | 2020-04-02 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A copper site is required for iron transport by the periplasmic proteins P19 and FetP. Metallomics, 12, 2020
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3N9M
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![BU of 3n9m by Molmil](/molmil-images/mine/3n9m) | ceKDM7A from C.elegans, alone | Descriptor: | FE (II) ION, Putative uncharacterized protein, ZINC ION | Authors: | Yang, Y, Hu, L, Wang, P, Hou, H, Chen, C.D, Xu, Y. | Deposit date: | 2010-05-31 | Release date: | 2010-06-30 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Structural insights into a dual-specificity histone demethylase ceKDM7A from Caenorhabditis elegans Cell Res., 20, 2010
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3N9P
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![BU of 3n9p by Molmil](/molmil-images/mine/3n9p) | ceKDM7A from C.elegans, complex with H3K4me3K27me2 peptide and NOG | Descriptor: | FE (II) ION, Histone H3 peptide, N-OXALYLGLYCINE, ... | Authors: | Yang, Y, Hu, L, Wang, P, Hou, H, Chen, C.D, Xu, Y. | Deposit date: | 2010-05-31 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.388 Å) | Cite: | Structural insights into a dual-specificity histone demethylase ceKDM7A from Caenorhabditis elegans Cell Res., 20, 2010
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6WED
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![BU of 6wed by Molmil](/molmil-images/mine/6wed) | |
6HXY
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![BU of 6hxy by Molmil](/molmil-images/mine/6hxy) | |
6HXV
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![BU of 6hxv by Molmil](/molmil-images/mine/6hxv) | |