7FOJ
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![BU of 7foj by Molmil](/molmil-images/mine/7foj) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08B08 from the F2X-Universal Library | Descriptor: | (2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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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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7FO2
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![BU of 7fo2 by Molmil](/molmil-images/mine/7fo2) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07G04 from the F2X-Universal Library | Descriptor: | 3-[(3-bromophenyl)methanesulfonyl]propanoic acid, A1 cistron-splicing factor AAR2, DIMETHYL SULFOXIDE, ... | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
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7FRA
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![BU of 7fra by Molmil](/molmil-images/mine/7fra) | |
7FR1
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![BU of 7fr1 by Molmil](/molmil-images/mine/7fr1) | |
7FR7
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![BU of 7fr7 by Molmil](/molmil-images/mine/7fr7) | |
1P19
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![BU of 1p19 by Molmil](/molmil-images/mine/1p19) | |
7M1D
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![BU of 7m1d by Molmil](/molmil-images/mine/7m1d) | |
3QPP
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![BU of 3qpp by Molmil](/molmil-images/mine/3qpp) | Structure of PDE10-inhibitor complex | Descriptor: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2011-02-14 | Release date: | 2011-06-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia. J.Med.Chem., 54, 2011
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2AIM
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![BU of 2aim by Molmil](/molmil-images/mine/2aim) | |
1YZV
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![BU of 1yzv by Molmil](/molmil-images/mine/1yzv) | |
4DK2
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![BU of 4dk2 by Molmil](/molmil-images/mine/4dk2) | |
5WBQ
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![BU of 5wbq by Molmil](/molmil-images/mine/5wbq) | Structure of human Ketohexokinase complexed with hits from fragment screening | Descriptor: | 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, 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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5RA2
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![BU of 5ra2 by Molmil](/molmil-images/mine/5ra2) | |
5WBM
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![BU of 5wbm by Molmil](/molmil-images/mine/5wbm) | |
3GN2
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![BU of 3gn2 by Molmil](/molmil-images/mine/3gn2) | Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00066730) | Descriptor: | 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Tulloch, L.B, Brenk, R, Hunter, W.N. | Deposit date: | 2009-03-16 | Release date: | 2009-12-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
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3U4B
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![BU of 3u4b by Molmil](/molmil-images/mine/3u4b) | CH04H/CH02L Fab P4 | Descriptor: | CH02 Light chain, CH04 Heavy chain | Authors: | Pancera, M, Louder, R, Mclellan, J.S, KWong, P.D. | Deposit date: | 2011-10-07 | Release date: | 2011-11-30 | Last modified: | 2011-12-21 | Method: | X-RAY DIFFRACTION (2.893 Å) | Cite: | Structure of HIV-1 gp120 V1/V2 domain with broadly neutralizing antibody PG9. Nature, 480, 2011
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5R9I
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![BU of 5r9i by Molmil](/molmil-images/mine/5r9i) | |
3GN1
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![BU of 3gn1 by Molmil](/molmil-images/mine/3gn1) | Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116) | Descriptor: | 1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Tulloch, L.B, Brenk, R, Hunter, W.N. | Deposit date: | 2009-03-16 | Release date: | 2009-12-29 | Last modified: | 2011-09-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
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2A0M
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![BU of 2a0m by Molmil](/molmil-images/mine/2a0m) | |
6ETL
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![BU of 6etl by Molmil](/molmil-images/mine/6etl) | |
6ETM
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![BU of 6etm by Molmil](/molmil-images/mine/6etm) | |
6ETR
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![BU of 6etr by Molmil](/molmil-images/mine/6etr) | |
6ETP
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![BU of 6etp by Molmil](/molmil-images/mine/6etp) | |
6ETK
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![BU of 6etk by Molmil](/molmil-images/mine/6etk) | |