1H07
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![BU of 1h07 by Molmil](/molmil-images/mine/1h07) | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | Descriptor: | ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | Deposit date: | 2002-06-11 | Release date: | 2003-07-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines Bioorg.Med.Chem.Lett., 13, 2003
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1H00
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![BU of 1h00 by Molmil](/molmil-images/mine/1h00) | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | Descriptor: | (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | Deposit date: | 2002-06-10 | Release date: | 2003-07-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines Bioorg.Med.Chem.Lett., 13, 2003
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2HG8
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![BU of 2hg8 by Molmil](/molmil-images/mine/2hg8) | |
2HGX
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![BU of 2hgx by Molmil](/molmil-images/mine/2hgx) | |
7MTE
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![BU of 7mte by Molmil](/molmil-images/mine/7mte) | |
2A1H
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![BU of 2a1h by Molmil](/molmil-images/mine/2a1h) | X-ray crystal structure of human mitochondrial branched chain aminotransferase (BCATm) complexed with gabapentin | Descriptor: | ACETIC ACID, PYRIDOXAL-5'-PHOSPHATE, [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID, ... | Authors: | Goto, M, Miyahara, I, Hirotsu, K, Conway, M, Yennawar, N, Islam, M.M, Hutson, S.M. | Deposit date: | 2005-06-20 | Release date: | 2005-09-06 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural determinants for branched-chain aminotransferase isozyme-specific inhibition by the anticonvulsant drug gabapentin. J.Biol.Chem., 280, 2005
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6W0Z
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6W0X
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6W0W
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![BU of 6w0w by Molmil](/molmil-images/mine/6w0w) | Structure of KHK in complex with compound 3 | Descriptor: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, Ketohexokinase, SULFATE ION | Authors: | Jasti, J. | Deposit date: | 2020-03-03 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J.Med.Chem., 63, 2020
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7K7L
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7K7Z
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3WG5
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![BU of 3wg5 by Molmil](/molmil-images/mine/3wg5) | 1510-N membrane-bound stomatin-specific protease K138A mutant in complex with a substrate peptide under heat treatment | Descriptor: | 441aa long hypothetical nfeD protein, CHLORIDE ION, GLYCEROL, ... | Authors: | Yokoyama, H, Fujii, S, Matsui, I. | Deposit date: | 2013-07-26 | Release date: | 2013-10-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and biochemical analysis of a thermostable membrane-bound stomatin-specific protease. J.Synchrotron Radiat., 20, 2013
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2CHH
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![BU of 2chh by Molmil](/molmil-images/mine/2chh) | RALSTONIA SOLANACEARUM HIGH-AFFINITY MANNOSE-BINDING LECTIN | Descriptor: | CALCIUM ION, PROTEIN RSC3288, UNKNOWN ATOM OR ION, ... | Authors: | Mitchell, E.P, Wimmerova, M, Imberty, A. | Deposit date: | 2006-03-15 | Release date: | 2006-03-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A new Ralstonia solanacearum high-affinity mannose-binding lectin RS-IIL structurally resembling the Pseudomonas aeruginosa fucose-specific lectin PA-IIL. Mol. Microbiol., 52, 2004
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8HF8
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![BU of 8hf8 by Molmil](/molmil-images/mine/8hf8) | Human PPAR delta ligand binding domain in complex with a synthetic agonist V1 | Descriptor: | 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | Deposit date: | 2022-11-09 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases. J.Med.Chem., 66, 2023
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6OAF
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![BU of 6oaf by Molmil](/molmil-images/mine/6oaf) | Sudan virus nucleoprotein core domain in complex with VP35 chaperoning peptide | Descriptor: | Polymerase cofactor VP35,Nucleoprotein | Authors: | Landeras-Bueno, S, Oda, S, Norris, M.J, Li Salie, Z, Ollmann Saphire, E. | Deposit date: | 2019-03-15 | Release date: | 2019-08-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sudan Ebolavirus VP35-NP Crystal Structure Reveals a Potential Target for Pan-Filovirus Treatment. Mbio, 10, 2019
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6W9K
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6EZG
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![BU of 6ezg by Molmil](/molmil-images/mine/6ezg) | Torpedo californica AChE in complex with indolic multi-target directed ligand | Descriptor: | 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, Lalut, J, Karila, D, Lecoutey, C, Davis, A, Nachon, F, Sillman, I, Sussman, J, Weik, M, Maurice, T, Dallemagne, P, Rochais, C. | Deposit date: | 2017-11-15 | Release date: | 2018-11-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel multitarget-directed ligands targeting acetylcholinesterase and sigma1receptors as lead compounds for treatment of Alzheimer's disease: Synthesis, evaluation, and structural characterization of their complexes with acetylcholinesterase. Eur J Med Chem, 162, 2018
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6FAF
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![BU of 6faf by Molmil](/molmil-images/mine/6faf) | Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor | Descriptor: | 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2017-12-15 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX. J. Med. Chem., 61, 2018
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6W9M
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6W9L
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![BU of 6w9l by Molmil](/molmil-images/mine/6w9l) | Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with deacetylated deflazacort and PGC1a coregulator fragment | Descriptor: | (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one, GLYCEROL, Glucocorticoid Receptor, ... | Authors: | Liu, X, Ortlund, E.A. | Deposit date: | 2020-03-23 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment. Proc.Natl.Acad.Sci.USA, 117, 2020
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1UQX
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1KT8
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![BU of 1kt8 by Molmil](/molmil-images/mine/1kt8) | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE (MITOCHONDRIAL): THREE DIMENSIONAL STRUCTURE OF ENZYME IN ITS KETIMINE FORM WITH THE SUBSTRATE L-ISOLEUCINE | Descriptor: | ACETIC ACID, BRANCHED-CHAIN AMINO ACID AMINOTRANSFERASE, MITOCHONDRIAL, ... | Authors: | Yennawar, N.H, Conway, M.E, Yennawar, H.P, Farber, G.K, Hutson, S.M. | Deposit date: | 2002-01-15 | Release date: | 2002-11-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms Biochemistry, 41, 2002
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1KTA
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![BU of 1kta by Molmil](/molmil-images/mine/1kta) | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE : THREE DIMENSIONAL STRUCTURE OF THE ENZYME IN ITS PYRIDOXAMINE PHOSPHATE FORM. | Descriptor: | 3-METHYL-2-OXOBUTANOIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ACETIC ACID, ... | Authors: | Yennawar, N.H, Conway, M.E, Yennawar, H.P, Farber, G.K, Hutson, S.M. | Deposit date: | 2002-01-15 | Release date: | 2002-11-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms Biochemistry, 41, 2002
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7SFH
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![BU of 7sfh by Molmil](/molmil-images/mine/7sfh) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-03 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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7SGH
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![BU of 7sgh by Molmil](/molmil-images/mine/7sgh) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML124N | Descriptor: | (S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide, 3C-like proteinase | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | Deposit date: | 2021-10-05 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
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