4ABD
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![BU of 4abd by Molmil](/molmil-images/mine/4abd) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABE
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![BU of 4abe by Molmil](/molmil-images/mine/4abe) | |
4ABB
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![BU of 4abb by Molmil](/molmil-images/mine/4abb) | |
4ABH
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![BU of 4abh by Molmil](/molmil-images/mine/4abh) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABF
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![BU of 4abf by Molmil](/molmil-images/mine/4abf) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABG
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![BU of 4abg by Molmil](/molmil-images/mine/4abg) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABA
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![BU of 4aba by Molmil](/molmil-images/mine/4aba) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4AB9
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![BU of 4ab9 by Molmil](/molmil-images/mine/4ab9) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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6PGE
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![BU of 6pge by Molmil](/molmil-images/mine/6pge) | |
6PGC
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![BU of 6pgc by Molmil](/molmil-images/mine/6pgc) | |
6PG7
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![BU of 6pg7 by Molmil](/molmil-images/mine/6pg7) | |
6PGD
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![BU of 6pgd by Molmil](/molmil-images/mine/6pgd) | WDR5delta32 bound to peptidomimetic | Descriptor: | N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide, SULFATE ION, WD repeat-containing protein 5 | Authors: | Dennis, M.L, Peat, T.S. | Deposit date: | 2019-06-24 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Fragment screening for a protein-protein interaction inhibitor to WDR5. Struct Dyn., 6, 2019
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6PG6
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![BU of 6pg6 by Molmil](/molmil-images/mine/6pg6) | |
6PGF
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![BU of 6pgf by Molmil](/molmil-images/mine/6pgf) | |
6PG3
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![BU of 6pg3 by Molmil](/molmil-images/mine/6pg3) | |
6PG5
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![BU of 6pg5 by Molmil](/molmil-images/mine/6pg5) | |
6PGB
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![BU of 6pgb by Molmil](/molmil-images/mine/6pgb) | |
6PG4
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![BU of 6pg4 by Molmil](/molmil-images/mine/6pg4) | |
6PG8
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![BU of 6pg8 by Molmil](/molmil-images/mine/6pg8) | |
6PG9
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![BU of 6pg9 by Molmil](/molmil-images/mine/6pg9) | |
6PGA
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![BU of 6pga by Molmil](/molmil-images/mine/6pga) | |
5EH7
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![BU of 5eh7 by Molmil](/molmil-images/mine/5eh7) | human carbonic anhydrase II in complex with ligand | Descriptor: | 5-[[3,4-bis(chloranyl)phenoxy]methyl]-1~{H}-1,2,3,4-tetrazole, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-28 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.425 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5EH5
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![BU of 5eh5 by Molmil](/molmil-images/mine/5eh5) | human carbonic anhydrase II in complex with ligand | Descriptor: | 1.7.6 4-methylpyrimidine-2-sulfonamide, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-28 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.207 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5EHV
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![BU of 5ehv by Molmil](/molmil-images/mine/5ehv) | human carbonic anhydrase II in complex with ligand | Descriptor: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-29 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.208 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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5EH8
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![BU of 5eh8 by Molmil](/molmil-images/mine/5eh8) | human carbonic anhydrase II in complex with ligand | Descriptor: | (~{E})-3-(4-methoxyphenyl)but-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-28 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.381 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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