7VXX
 
 | | Zika virus NS2B/NS3 protease bZipro(C143S) in complex with 4-amino benzamidine | | Descriptor: | P-AMINO BENZAMIDINE, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Xiong, Y.C, Cheng, F, Zhang, J.Y, Su, H.X, Hu, H.C, Zou, Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2021-11-13 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease.
Bioorg.Chem., 128, 2022
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4IVT
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2013-01-23 | | Release date: | 2013-11-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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4IVS
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2013-01-23 | | Release date: | 2013-11-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.636 Å) | | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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6EBA
 | | Crystal Structure of A Bacterial Homolog to Human Lysosomal Transporter, Spinster, in Inward-facing And Unoccupied Conformation | | Descriptor: | Major facilitator family transporter | | Authors: | Zhou, F, Yao, D, Rao, B, Zhang, L, Cao, Y. | | Deposit date: | 2018-08-06 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.812 Å) | | Cite: | Crystal structure of a bacterial homolog to human lysosomal transporter, spinster
Sci Bull (Beijing), 64, 2019
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4NGA
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8W4S
 | | Crystal structure of PDE5A in complex with CVT-313 | | Descriptor: | 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4T
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | Descriptor: | 2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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6P7G
 | | The co-crystal structure of BRAF(V600E) with PHI1 | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-06-05 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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6P3D
 | | The co-crystal structure of BRAF(V600E) with ponatinib | | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, AMMONIUM ION, ... | | Authors: | Agianian, B, Gavathiotis, E. | | Deposit date: | 2019-05-23 | | Release date: | 2020-09-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Inhibitors of BRAF dimers using an allosteric site.
Nat Commun, 11, 2020
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6E8J
 | | Crystal Structure of A Bacterial Homolog to Human Lysosomal Transporter, Spinster, in Inward-facing And Occupied Conformation | | Descriptor: | Major facilitator family transporter | | Authors: | Zhou, F, Yao, D, Rao, B, Zhang, L, Cao, Y. | | Deposit date: | 2018-07-30 | | Release date: | 2019-08-14 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (3.091 Å) | | Cite: | Crystal structure of a bacterial homolog to human lysosomal transporter, spinster
Sci Bull (Beijing), 64, 2019
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6E9C
 | | Selenomethionine Derivative Structure of A Bacterial Homolog to Human Lysosomal Transporter, Spinster | | Descriptor: | Major facilitator family transporter | | Authors: | Zhou, F, Yao, D, Rao, B, Zhang, L, Cao, Y. | | Deposit date: | 2018-07-31 | | Release date: | 2019-08-14 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of a bacterial homolog to human lysosomal transporter, spinster
Sci Bull (Beijing), 64, 2019
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8DZH
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8DZI
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8HFC
 | | Cryo-EM structure of yeast Erf2/Erf4 complex | | Descriptor: | PALMITIC ACID, Palmitoyltransferase ERF2, Ras modification protein ERF4, ... | | Authors: | Wu, J, Hu, Q, Zhang, Y, Yang, A, Liu, S. | | Deposit date: | 2022-11-10 | | Release date: | 2023-11-22 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Regulation of RAS palmitoyltransferases by accessory proteins and palmitoylation.
Nat.Struct.Mol.Biol., 31, 2024
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8HF3
 | | Cryo-EM structure of human ZDHHC9/GCP16 complex | | Descriptor: | 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, Golgin subfamily A member 7, PALMITIC ACID, ... | | Authors: | Wu, J, Hu, Q, Zhang, Y, Liu, S, Yang, A. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Regulation of RAS palmitoyltransferases by accessory proteins and palmitoylation.
Nat.Struct.Mol.Biol., 31, 2024
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6YPI
 | | Structure of the engineered metallo-Diels-Alderase DA7 W16G,K58Q,L77R,T78R | | Descriptor: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, BENZOIC ACID, DA7 W16G,K58Q,L77R,T78R, ... | | Authors: | Basler, S, Mori, T, Hilvert, D. | | Deposit date: | 2020-04-16 | | Release date: | 2021-04-28 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold.
Nat.Chem., 13, 2021
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4NG9
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8I7L
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with a novel inhibitor | | Descriptor: | 1-[3-[(4-chloranyl-2-fluoranyl-phenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylic acid, Indoleamine 2,3-dioxygenase 1, THIOSULFATE | | Authors: | Li, K, Liu, W, Dong, X. | | Deposit date: | 2023-02-01 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Apo-Form Selective Inhibition of IDO for Tumor Immunotherapy.
J Immunol., 209, 2022
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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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7RHC
 | | A new fluorescent protein darkmRuby at pH 9.0 | | Descriptor: | 1,2-ETHANEDIOL, darkmRuby | | Authors: | Huang, M, Ng, H.L, Zhang, S, Deng, M, Chu, J. | | Deposit date: | 2021-07-16 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Long-range Interaction Affects Brightness and pH Stability of a Dark Fluorescent Protein
To Be Published
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7RHA
 | | A new fluorescent protein darkmRuby at pH 5.0 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | | Authors: | Huang, M, Ng, H.L, Zhang, S, Deng, M, Chu, J. | | Deposit date: | 2021-07-16 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a new fluorescent protein darkmRuby at pH 5.0
To Be Published
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7RHB
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7RHD
 | | darkmRuby M94T/F96Y mutant at pH 7.5 | | Descriptor: | 1,2-ETHANEDIOL, darkmRuby M94T/F96Y mutant | | Authors: | Huang, M, Ng, H.L, Zhang, S, Deng, M, Chu, J. | | Deposit date: | 2021-07-16 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Long-range Interaction Affects Brightness and pH Stability of a Dark Fluorescent Protein
To Be Published
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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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6LJX
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 2-phenylazanylbenzoic acid, Fatty acid-binding protein, adipocyte | | 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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