4YD3
| Endothiapepsin in complex with fragment 224 | Descriptor: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.248 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y44
| Endothiapepsin in complex with fragment 164 | Descriptor: | 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y50
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4Y3R
| Endothiapepsin in complex with fragment 306 | Descriptor: | 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3S
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4Y47
| Endothiapepsin in complex with fragment 162 | Descriptor: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y53
| Endothiapepsin in complex with fragment 54 | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5C
| Endothiapepsin in complex with fragment 267 | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, ACETATE ION, Endothiapepsin, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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4Y5M
| Endothiapepsin in complex with fragment 328 | Descriptor: | 3-[(4E)-4-imino-5,6-dimethylfuro[2,3-d]pyrimidin-3(4H)-yl]-N,N-dimethylpropan-1-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3N
| Endothiapepsin in complex with fragment 273 | Descriptor: | 2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide, ACETATE ION, Endothiapepsin, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y3Z
| Endothiapepsin in complex with fragment 41 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4W
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4Y43
| Endothiapepsin in complex with fragment 42 | Descriptor: | (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine, 1,2-ETHANEDIOL, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | Deposit date: | 2015-02-10 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y4E
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4Y56
| Endothiapepsin in complex with fragment 58 | Descriptor: | 1,2-ETHANEDIOL, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y45
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4Y4X
| Endothiapepsin in complex with fragment 51 | Descriptor: | 1,2-ETHANEDIOL, 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one, DIMETHYL SULFOXIDE, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y57
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4Y5G
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4YCK
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4YD4
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4YX4
| Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1). | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-22 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies. J.Med.Chem., 59, 2016
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5MB7
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5MB6
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5MB3
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