4Y5E
 
 | | Endothiapepsin in complex with fragment 268 | | Descriptor: | (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 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 (1.116 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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4Y4A
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4Y5N
 | | Endothiapepsin in complex with fragment 337 | | Descriptor: | 1,2-ETHANEDIOL, 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | 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 (1.29 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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3J16
 | | Models of ribosome-bound Dom34p and Rli1p and their ribosomal binding partners | | Descriptor: | 18S ribosomal RNA, 28S ribosomal RNA, 40S ribosomal protein S24-A, ... | | Authors: | Becker, T, Franckenberg, S, Wickles, S, Shoemaker, C.J, Anger, A.M, Armache, J.-P, Sieber, H, Ungewickell, C, Berninghausen, O, Daberkow, I, Karcher, A, Thomm, M, Hopfner, K.-P, Green, R, Beckmann, R. | | Deposit date: | 2011-12-12 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (7.2 Å) | | Cite: | Structural basis of highly conserved ribosome recycling in eukaryotes and archaea.
Nature, 482, 2012
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5ME0
 | | Structure of the 30S Pre-Initiation Complex 1 (30S IC-1) Stalled by GE81112 | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Lopez-Alonso, J.P, Fabbretti, A, Kaminishi, T, Iturrioz, I, Brandi, L, Gil Carton, D, Gualerzi, C, Fucini, P, Connell, S. | | Deposit date: | 2016-11-14 | | Release date: | 2017-01-11 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (13.5 Å) | | Cite: | Structure of a 30S pre-initiation complex stalled by GE81112 reveals structural parallels in bacterial and eukaryotic protein synthesis initiation pathways.
Nucleic Acids Res., 45, 2017
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5BNB
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6F9R
 | | Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat-Asp. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2017-12-15 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity.
FEBS J., 285, 2018
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6F8U
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b | | Descriptor: | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | | Deposit date: | 2017-12-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
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6F9U
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5AMT
 | | Intracellular growth locus protein E | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, IGLE | | Authors: | Robb, C.S, Nano, F.E, Boraston, A.B. | | Deposit date: | 2015-09-01 | | Release date: | 2016-10-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Cloning, Expression, Purification, Crystallization and Preliminary X-Ray Diffraction Analysis of Intracellular Growth Locus E (Igle) Protein from Francisella Tularensis Subsp. Novicida.
Acta Crystallogr.,Sect.F, 66, 2010
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6F8X
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-26g | | Descriptor: | 1,2-ETHANEDIOL, 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | | Deposit date: | 2017-12-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
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6F9T
 | | Crystal structure of human testis Angiotensin-1 converting enzyme in complex with Sampatrilat. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2017-12-15 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity.
FEBS J., 285, 2018
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | Descriptor: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10111427 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | Descriptor: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.20004153 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | | Deposit date: | 2021-06-11 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10001969 Å) | | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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6F8R
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-54 | | Descriptor: | (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | | Deposit date: | 2017-12-13 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.826 Å) | | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
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5AM9
 | | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with amyloid-beta 10-16 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, CALCIUM ION, ... | | Authors: | Masuyer, G, Larmuth, K.M, Douglas, R.G, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2015-03-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Kinetic and Structural Characterisation of Amyloid-Beta Metabolism by Human Angiotensin-1- Converting Enzyme (Ace)
FEBS J., 283, 2016
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6FDC
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-32a | | Descriptor: | (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, ... | | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | | Deposit date: | 2017-12-22 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
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6SUK
 | | Crystal structure of Neprilysin in complex with Omapatrilat. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cozier, G.E, Acharya, K.R, Sharma, U. | | Deposit date: | 2019-09-15 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme.
J.Med.Chem., 63, 2020
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6W98
 | | Single-Particle Cryo-EM Structure of Arabinofuranosyltransferase AftD from Mycobacteria | | Descriptor: | 4'-PHOSPHOPANTETHEINE, Acyl carrier protein, CALCIUM ION, ... | | Authors: | Tan, Y.Z, Zhang, L, Rodrigues, J, Zheng, R.B, Giacometti, S.I, Rosario, A.L, Kloss, B, Dandey, V.P, Wei, H, Brunton, R, Raczkowski, A.M, Athayde, D, Catalao, M.J, Pimentel, M, Clarke, O.B, Lowary, T.L, Archer, M, Niederweis, M, Potter, C.S, Carragher, B, Mancia, F. | | Deposit date: | 2020-03-22 | | Release date: | 2020-05-13 | | Last modified: | 2020-06-03 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM Structures and Regulation of Arabinofuranosyltransferase AftD from Mycobacteria.
Mol.Cell, 78, 2020
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5AMA
 | | Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with amyloid-beta 1-16 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN-CONVERTING ENZYME, ... | | Authors: | Masuyer, G, Larmuth, K.M, Douglas, R.G, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2015-03-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Kinetic and Structural Characterisation of Amyloid-Beta Metabolism by Human Angiotensin-1- Converting Enzyme (Ace)
FEBS J., 283, 2016
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6W25
 | | Crystal structure of the Melanocortin-4 Receptor (MC4R) in complex with SHU9119 | | Descriptor: | CALCIUM ION, Melanocortin receptor 4,GlgA glycogen synthase,Melanocortin receptor 4, OLEIC ACID, ... | | Authors: | Yu, J, Gimenez, L.E, Hernandez, C.C, Wu, Y, Wein, A.H, Han, G.W, McClary, K, Mittal, S.R, Burdsall, K, Stauch, B, Wu, L, Stevens, S.N, Peisley, A, Williams, S.Y, Chen, V, Millhauser, G.L, Zhao, S, Cone, R.D, Stevens, R.C. | | Deposit date: | 2020-03-04 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Determination of the melanocortin-4 receptor structure identifies Ca2+as a cofactor for ligand binding.
Science, 368, 2020
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6FKO
 | | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, hadacidin at 2.1 Angstrom resolution | | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Adenylosuccinate synthetase, ... | | Authors: | Sleiman, D, Loc'h, J, Haouz, A, Kaminski, P.A. | | Deposit date: | 2018-01-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, HAdacidin at 2.1 Angstrom resolution
To Be Published
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5BNI
 | | Porcine CD38 complexed with complexed with a covalent intermediate, ribo-F-ribose-5'-phosphate | | Descriptor: | Uncharacterized protein, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Authors: | Ting, K.Y, Leung, C.F.P, Graeff, R.M, Lee, H.C, Hao, Q, Kotaka, M. | | Deposit date: | 2015-05-26 | | Release date: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Porcine CD38 exhibits prominent secondary NAD(+) cyclase activity.
Protein Sci., 25, 2016
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6VYC
 | | Crystal structure of WD-repeat domain of human WDR91 | | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 91 | | Authors: | Halabelian, L, Hutchinson, A, Li, Y, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-26 | | Release date: | 2020-03-25 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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