3G0W
 
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7D4B
 | | Crystal structure of 4-1BB in complex with a VHH | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Wang, C. | | Deposit date: | 2020-09-23 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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7CZD
 | | Crystal structure of PD-L1 in complex with a VHH | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Programmed cell death 1 ligand 1, ... | | Authors: | Wang, C. | | Deposit date: | 2020-09-08 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Generation of a safe and efficacious llama single-domain antibody fragment (vHH) targeting the membrane-proximal region of 4-1BB for engineering therapeutic bispecific antibodies for cancer.
J Immunother Cancer, 9, 2021
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4NGA
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4NG9
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5VK0
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5VK1
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6M63
 | | Crystal structure of a cAMP sensor G-Flamp1. | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Chimera of Cyclic nucleotide-gated potassium channel mll3241 and Yellow fluorescent protein | | Authors: | Zhou, Z, Chen, S, Wang, L, Chu, J. | | Deposit date: | 2020-03-12 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A high-performance genetically encoded fluorescent indicator for in vivo cAMP imaging.
Nat Commun, 13, 2022
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8GDS
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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4JYU
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4JYV
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7X80
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7X7Z
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7X86
 | | The crystal structure of PloI4-F124L in complex with endo-4+2 adduct | | Descriptor: | (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione, PloI4 | | Authors: | Li, M, Pan, L.F. | | Deposit date: | 2022-03-11 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.
Nat.Chem., 15, 2023
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7X81
 | | The crystal structure of PloI4-C16M/D46A/I137V in complex with exo-2+2 adduct | | Descriptor: | (4S,4aS,6aR,8R,9R,11E,12aR,14aS,17E,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-11,12a,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,12a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)cyclobuta[b]naphtho[2,1-j][1]azacyclotetradecine-16,18(1H,15H)-dione, PloI4 | | Authors: | Li, M, Pan, L.F. | | Deposit date: | 2022-03-10 | | Release date: | 2023-02-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.
Nat.Chem., 15, 2023
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7BWW
 | | Structure of the engineered metallo-Diels-Alderase DA7 W16S | | Descriptor: | ACETIC ACID, BENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Basler, S, Mori, T, Hilvert, D. | | Deposit date: | 2020-04-16 | | Release date: | 2021-04-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold.
Nat.Chem., 13, 2021
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7E2V
 | | Crystal structure of MaDA-3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, MaDA-3 | | Authors: | Gao, L, Du, X, Fan, J, Lei, X. | | Deposit date: | 2021-02-07 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Enzymatic control of endo- and exo-stereoselective Diels-Alder reactions with broad substrate scope.
Nat Catal, 2021
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5YE9
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.876 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YE7
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.312 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YE8
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5YEA
 | | The crystal structure of Lp-PLA2 in complex with a novel inhibitor | | Descriptor: | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2017-09-15 | | Release date: | 2018-07-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.805 Å) | | Cite: | Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2.
J. Med. Chem., 60, 2017
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5I46
 | | Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wei, A. | | Deposit date: | 2016-02-11 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.
J.Med.Chem., 59, 2016
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6LJS
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-phenylphenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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