7CWO
 
 | | SARS-CoV-2 spike protein RBD and P17 fab complex | | Descriptor: | Spike glycoprotein, heavy chain of P17 Fab, light chain of P17 Fab | | Authors: | Wang, X, Wang, N. | | Deposit date: | 2020-08-29 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Rational development of a human antibody cocktail that deploys multiple functions to confer Pan-SARS-CoVs protection.
Cell Res., 31, 2021
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7CWL
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7CWM
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7CWN
 | | P17-H014 Fab cocktail in complex with SARS-CoV-2 spike protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Wang, N, Wang, X. | | Deposit date: | 2020-08-29 | | Release date: | 2020-12-16 | | Last modified: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Rational development of a human antibody cocktail that deploys multiple functions to confer Pan-SARS-CoVs protection.
Cell Res., 31, 2021
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5UX4
 | | Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine | | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sickmier, A. | | Deposit date: | 2017-02-22 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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5UYU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 | | Descriptor: | (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Sickmier, E.A. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
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4LY9
 | | Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate | | Descriptor: | (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol, D-SORBITOL-6-PHOSPHATE, GLYCEROL, ... | | Authors: | Jordan, S.R. | | Deposit date: | 2013-07-30 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Antidiabetic effects of glucokinase regulatory protein small-molecule disruptors.
Nature, 504, 2013
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5B73
 | | Crystal structure of human ZMYND8 PHD-Bromo-PWWP domain | | Descriptor: | Protein kinase C-binding protein 1, ZINC ION | | Authors: | Li, H, Li, Y, Zheng, X. | | Deposit date: | 2016-06-03 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ZMYND8 Reads the Dual Histone Mark H3K4me1-H3K14ac to Antagonize the Expression of Metastasis-Linked Genes
Mol.Cell, 63, 2016
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5H21
 | | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Medchemcomm, 8, 2017
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6LFZ
 | | Crystal structure of SbCGTb in complex with UDPG | | Descriptor: | SbCGTb, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-12-04 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.866 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6LF6
 | | Crystal structure of ZmCGTa in complex with UDP | | Descriptor: | UDP-glycosyltransferase 708A6, URIDINE-5'-DIPHOSPHATE | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-11-29 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6LG1
 | | Crystal structure of LpCGTa in complex with UDP | | Descriptor: | LpCGTa, URIDINE-5'-DIPHOSPHATE | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-12-04 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.047 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6LG0
 | | Crystal structure of SbCGTa in complex with UDP | | Descriptor: | SbCGTa, URIDINE-5'-DIPHOSPHATE | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-12-04 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.998 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6LFN
 | | Crystal structure of LpCGTb | | Descriptor: | LpCGTb, PHOSPHATE ION | | Authors: | Gao, H.M, Yun, C.H. | | Deposit date: | 2019-12-03 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | Dissection of the general two-step di- C -glycosylation pathway for the biosynthesis of (iso)schaftosides in higher plants.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4YCU
 | | Crystal structure of cladosporin in complex with human lysyl-tRNA synthetase | | Descriptor: | Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, GLYCEROL, LYSINE, ... | | Authors: | Fang, P, Wang, J, Guo, M. | | Deposit date: | 2015-02-20 | | Release date: | 2015-06-10 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Specific Inhibition of tRNA Synthetase by an ATP Competitive Inhibitor.
Chem. Biol., 22, 2015
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4YCV
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5I3V
 | | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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4YCW
 | | Crystal structure of cladosporin in complex with plasmodium like human lysyl-tRNA synthetase mutant | | Descriptor: | Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Fang, P, Wang, J, Guo, M. | | Deposit date: | 2015-02-20 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Basis for Specific Inhibition of tRNA Synthetase by ATP Competitive Inhibitor
Chem.Biol., 22, 2015
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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7DK3
 | | SARS-CoV-2 S trimer, S-open | | Descriptor: | Spike glycoprotein | | Authors: | Xu, C, Cong, Y. | | Deposit date: | 2020-11-23 | | Release date: | 2020-12-16 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | Conformational dynamics of SARS-CoV-2 trimeric spike glycoprotein in complex with receptor ACE2 revealed by cryo-EM.
Sci Adv, 7, 2021
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7DF3
 | | SARS-CoV-2 S trimer, S-closed | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Cong, X, Yao, C. | | Deposit date: | 2020-11-06 | | Release date: | 2020-12-16 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Conformational dynamics of SARS-CoV-2 trimeric spike glycoprotein in complex with receptor ACE2 revealed by cryo-EM.
Sci Adv, 7, 2021
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7DF4
 | | SARS-CoV-2 S-ACE2 complex | | 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 2, ... | | Authors: | Cong, X, Yao, C. | | Deposit date: | 2020-11-06 | | Release date: | 2020-12-16 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Conformational dynamics of SARS-CoV-2 trimeric spike glycoprotein in complex with receptor ACE2 revealed by cryo-EM.
Sci Adv, 7, 2021
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7DNC
 | | Crystal structure of EV71 3C proteinase in complex with a novel inhibitor | | Descriptor: | 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2020-12-09 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.
J.Med.Chem., 65, 2022
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3SHY
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.647 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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