1D3T
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6TYM
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![BU of 6tym by Molmil](/molmil-images/mine/6tym) | KEAP1 Kelch domain in complex with Compound 9 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.422 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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3I90
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![BU of 3i90 by Molmil](/molmil-images/mine/3i90) | Crystal structure of human chromobox homolog 6 (CBX6) with H3K27 peptide | Descriptor: | Chromobox protein homolog 6, H3K27 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-10 | Release date: | 2009-09-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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3DZO
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![BU of 3dzo by Molmil](/molmil-images/mine/3dzo) | Crystal structure of a rhoptry kinase from toxoplasma gondii | Descriptor: | MAGNESIUM ION, Rhoptry kinase domain | Authors: | Wernimont, A.K, Lam, A, Ali, A, Lin, Y.H, Ni, S, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Sibley, D, Hui, R, Qiu, W, Structural Genomics Consortium (SGC) | Deposit date: | 2008-07-30 | Release date: | 2008-09-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii. Embo J., 28, 2009
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7BQ3
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![BU of 7bq3 by Molmil](/molmil-images/mine/7bq3) | X-ray structure of human PPARalpha ligand binding domain-GW7647-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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3Q8T
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7BQ4
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![BU of 7bq4 by Molmil](/molmil-images/mine/7bq4) | X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA)-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 5,8,11,14,17-EICOSAPENTAENOIC ACID, GLYCEROL, ... | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | Deposit date: | 2020-03-23 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates. Iscience, 23, 2020
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6TYP
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![BU of 6typ by Molmil](/molmil-images/mine/6typ) | KEAP1 Kelch domain in complex with Compound 2 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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3FDT
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![BU of 3fdt by Molmil](/molmil-images/mine/3fdt) | Crystal structure of the complex of human chromobox homolog 5 (CBX5) with H3K9(me)3 peptide | Descriptor: | Chromobox protein homolog 5, H3K9(me)3 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2008-11-26 | Release date: | 2009-01-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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7MPH
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![BU of 7mph by Molmil](/molmil-images/mine/7mph) | GRB2 SH2 Domain with Compound 7 | Descriptor: | (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid, 1,2-ETHANEDIOL, Growth factor receptor-bound protein 2, ... | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-05-04 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain. Bioorg.Med.Chem.Lett., 51, 2021
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6WGO
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![BU of 6wgo by Molmil](/molmil-images/mine/6wgo) | The interaction of dichlorido(3-(anthracen-9-ylmethyl)-1-methylimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL after 1 week | Descriptor: | ACETATE ION, Lysozyme, SODIUM ION, ... | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2020-04-06 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Anthracenyl Functionalization of Half-Sandwich Carbene Complexes: In Vitro Anticancer Activity and Reactions with Biomolecules. Inorg.Chem., 60, 2021
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3I91
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![BU of 3i91 by Molmil](/molmil-images/mine/3i91) | Crystal structure of human chromobox homolog 8 (CBX8) with H3K9 peptide | Descriptor: | Chromobox protein homolog 8, H3K9 peptide | Authors: | Amaya, M.F, Ravichandran, M, Loppnau, P, Kozieradzki, I, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Bountra, C, Bochkarev, A, Min, J, Ouyang, H, Structural Genomics Consortium (SGC) | Deposit date: | 2009-07-10 | Release date: | 2009-09-08 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Recognition and specificity determinants of the human cbx chromodomains. J.Biol.Chem., 286, 2011
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5I3D
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![BU of 5i3d by Molmil](/molmil-images/mine/5i3d) | Sulfolobus solfataricus beta-glycosidase - E387Y mutant | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase | Authors: | Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D. | Deposit date: | 2016-02-10 | Release date: | 2017-02-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase. Nat. Chem. Biol., 13, 2017
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3QNU
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3QOF
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1BE7
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![BU of 1be7 by Molmil](/molmil-images/mine/1be7) | CLOSTRIDIUM PASTEURIANUM RUBREDOXIN C42S MUTANT | Descriptor: | FE (III) ION, RUBREDOXIN | Authors: | Maher, M, Guss, J.M, Wilce, M, Wedd, A.G. | Deposit date: | 1998-05-20 | Release date: | 1998-09-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The Rubredoxin from Clostridium Pasteurianum: Mutation of the Iron Cysteinyl Ligands to Serine. Crystal and Molecular Structures of the Oxidised and Dithionite-Treated Forms of the Cys42Ser Mutant J.Am.Chem.Soc., 120, 1998
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4BVB
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![BU of 4bvb by Molmil](/molmil-images/mine/4bvb) | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND ADP-RIBOSE | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-3, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4IXH
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![BU of 4ixh by Molmil](/molmil-images/mine/4ixh) | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Cryptosporidium parvum | Descriptor: | (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide, 1,2-ETHANEDIOL, INOSINIC ACID, ... | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2013-01-25 | Release date: | 2013-04-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | Optimization of Benzoxazole-Based Inhibitors of Cryptosporidium parvum Inosine 5'-Monophosphate Dehydrogenase. J.Med.Chem., 56, 2013
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6J6Y
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![BU of 6j6y by Molmil](/molmil-images/mine/6j6y) | FGFR4 D2 - Fab complex | Descriptor: | Fab Heavy chain, Fab light chain, Fibroblast growth factor receptor 4 | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2019-01-16 | Release date: | 2019-08-07 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Preclinical Development of U3-1784, a Novel FGFR4 Antibody Against Cancer, and Avoidance of Its On-target Toxicity. Mol.Cancer Ther., 18, 2019
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4BVE
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![BU of 4bve by Molmil](/molmil-images/mine/4bve) | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE | Descriptor: | 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4BVG
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![BU of 4bvg by Molmil](/molmil-images/mine/4bvg) | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH NATIVE ALKYLIMIDATE FORMED FROM ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527 | Descriptor: | (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE, 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, ... | Authors: | Nguyen, G.T.T, Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ex-527 inhibits Sirtuins by exploiting their unique NAD+-dependent deacetylation mechanism. Proc. Natl. Acad. Sci. U.S.A., 110, 2013
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4BV3
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![BU of 4bv3 by Molmil](/molmil-images/mine/4bv3) | CRYSTAL STRUCTURE OF SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND NAD | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, ADENOSINE-5-DIPHOSPHORIBOSE, CHLORIDE ION, ... | Authors: | Gertz, M, Nguyen, N.T.T, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-24 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4BVF
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![BU of 4bvf by Molmil](/molmil-images/mine/4bvf) | CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THIOALKYLIMIDATE FORMED FROM THIO-ACETYL-LYSINE ACS2-PEPTIDE CRYSTALLIZED IN PRESENCE OF THE INHIBITOR EX-527 | Descriptor: | 1,2-ETHANEDIOL, ACETYL-COENZYME A SYNTHETASE 2-LIKE, MITOCHONDRIAL, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-25 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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4C8B
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![BU of 4c8b by Molmil](/molmil-images/mine/4c8b) | Structure of the kinase domain of human RIPK2 in complex with ponatinib | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | Authors: | Canning, P, Krojer, T, Bradley, A, Mahajan, P, Goubin, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2013-09-30 | Release date: | 2013-10-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Inflammatory Signaling by NOD-RIPK2 Is Inhibited by Clinically Relevant Type II Kinase Inhibitors. Chem. Biol., 22, 2015
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4BV2
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![BU of 4bv2 by Molmil](/molmil-images/mine/4bv2) | CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, CELLULAR TUMOR ANTIGEN P53, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-24 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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