6G9D
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6G8X
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6G9N
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6GE0
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6G91
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6G9K
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5WBZ
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![BU of 5wbz by Molmil](/molmil-images/mine/5wbz) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | Authors: | Pandit, J. | Deposit date: | 2017-06-29 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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5WBO
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6G9M
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6GDM
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6G97
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6G9H
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6G93
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6G9J
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5MAR
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![BU of 5mar by Molmil](/molmil-images/mine/5mar) | Structure of human SIRT2 in complex with 1,2,4-Oxadiazole inhibitor and ADP ribose. | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol, ACETATE ION, ... | Authors: | Moniot, S, Steegborn, C. | Deposit date: | 2016-11-04 | Release date: | 2017-03-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Development of 1,2,4-Oxadiazoles as Potent and Selective Inhibitors of the Human Deacetylase Sirtuin 2: Structure-Activity Relationship, X-ray Crystal Structure, and Anticancer Activity. J. Med. Chem., 60, 2017
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5XPN
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![BU of 5xpn by Molmil](/molmil-images/mine/5xpn) | Crystal structure of VDR-LBD complexed with 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, ... | Authors: | Kato, A, Itoh, T, Yamamoto, K. | Deposit date: | 2017-06-03 | Release date: | 2018-07-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action J. Med. Chem., 60, 2017
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2YLR
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![BU of 2ylr by Molmil](/molmil-images/mine/2ylr) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: COMPLEX WITH NADP | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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2YLT
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![BU of 2ylt by Molmil](/molmil-images/mine/2ylt) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: COMPLEX WITH NADP and MES | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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2YLX
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![BU of 2ylx by Molmil](/molmil-images/mine/2ylx) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Asp66Ala MUTANT IN COMPLEX WITH NADP AND MES | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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2YM1
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![BU of 2ym1 by Molmil](/molmil-images/mine/2ym1) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Arg337Lys MUTANT IN COMPLEX WITH NADP | Descriptor: | DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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1EBG
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2YLS
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![BU of 2yls by Molmil](/molmil-images/mine/2yls) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: REDUCED ENZYME BOUND TO NADP | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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2YM2
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![BU of 2ym2 by Molmil](/molmil-images/mine/2ym2) | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: Arg337Lys MUTANT REDUCED STATE WITH NADP | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | Deposit date: | 2011-06-06 | Release date: | 2011-06-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization. J.Biol.Chem., 286, 2011
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5IV0
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![BU of 5iv0 by Molmil](/molmil-images/mine/5iv0) | Crystal structure of Eis from Mycobacterium tuberculosis in complex with sulfonamide inhibitor 39 and coenzyme A | Descriptor: | CHLORIDE ION, COENZYME A, Enhanced intracellular survival protein, ... | Authors: | Gajadeera, C.S, Hou, C, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2016-03-18 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Sulfonamide-Based Inhibitors of Aminoglycoside Acetyltransferase Eis Abolish Resistance to Kanamycin in Mycobacterium tuberculosis. J. Med. Chem., 59, 2016
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5MQY
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![BU of 5mqy by Molmil](/molmil-images/mine/5mqy) | CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | Descriptor: | 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | Deposit date: | 2016-12-21 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J. Med. Chem., 60, 2017
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