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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5JDM
 | | Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and 0.1mM Sr2+ | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15-PENTAOXAHEPTADECANE, PENTADECANE, ... | | Authors: | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | | Deposit date: | 2016-04-17 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.558 Å) | | Cite: | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger.
Nat.Struct.Mol.Biol., 23, 2016
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6T81
 | | Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide. | | Descriptor: | AZIDE ION, BICINE, SODIUM ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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1XH4
 | | Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants | | Descriptor: | N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B. | | Deposit date: | 2004-09-17 | | Release date: | 2005-09-17 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
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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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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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5ISJ
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6TDU
 | | Cryo-EM structure of Euglena gracilis mitochondrial ATP synthase, full dimer, rotational states 1 | | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Muhleip, A, Amunts, A. | | Deposit date: | 2019-11-10 | | Release date: | 2019-11-27 | | Method: | ELECTRON MICROSCOPY (4.32 Å) | | Cite: | Structure of a mitochondrial ATP synthase with bound native cardiolipin.
Elife, 8, 2019
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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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4Y45
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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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5ESB
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
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4YCK
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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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5EQQ
 | | Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue) | | Descriptor: | NS3 protease, SULFATE ION, ZINC ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
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4YD4
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