5HE4
 
 | | BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | | Descriptor: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P. | | Deposit date: | 2016-01-05 | | Release date: | 2016-03-16 | | Last modified: | 2016-04-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
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5H4B
 | | Crystal structure of Cbln4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cerebellin-4 | | Authors: | Zhong, C, Shen, J, Zhang, H, Ding, J. | | Deposit date: | 2016-10-31 | | Release date: | 2017-09-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Cbln1 and Cbln4 Are Structurally Similar but Differ in GluD2 Binding Interactions.
Cell Rep, 20, 2017
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7UYD
 | | Inhibitor bound VIM1 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYA
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYB
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-24 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7YP0
 | | Crystal structure of CtGST | | Descriptor: | Glutathione S-transferase | | Authors: | Yang, J, Fan, J.P, Lei, X.G. | | Deposit date: | 2022-08-02 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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7YOC
 | | Crystal structure of Fhb7 | | Descriptor: | Fhb7 | | Authors: | Yang, J, Liang, K, Xiao, J.Y, Lei, X.G. | | Deposit date: | 2022-08-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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4JEK
 | | Structure of dibenzothiophene monooxygenase (DszC) from Rhodococcus erythropolis | | Descriptor: | Dibenzothiophene desulfurization enzyme C | | Authors: | Zhang, L, Duan, X.L, Zhou, D.M, Li, X. | | Deposit date: | 2013-02-27 | | Release date: | 2013-09-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallization and preliminary structural analysis of dibenzothiophene monooxygenase (DszC) from Rhodococcus erythropolis
Acta Crystallogr.,Sect.F, 69, 2013
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2K86
 | | Solution Structure of FOXO3a Forkhead domain | | Descriptor: | Forkhead box protein O3 | | Authors: | Wang, F, Marshall, C.B, Li, G, Plevin, M.J, Ikura, M. | | Deposit date: | 2008-09-02 | | Release date: | 2008-10-14 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Biochemical and structural characterization of an intramolecular interaction in FOXO3a and its binding with p53.
J.Mol.Biol., 384, 2008
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7XV6
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7XVA
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7XV9
 | | Crystal structure of the Human TR4 DNA-Binding Domain | | Descriptor: | Nuclear receptor subfamily 2 group C member 2, ZINC ION | | Authors: | Liu, Y, Chen, Z. | | Deposit date: | 2022-05-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Structures of human TR4LBD-JAZF1 and TR4DBD-DNA complexes reveal the molecular basis of transcriptional regulation.
Nucleic Acids Res., 51, 2023
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7XV8
 | | Crystal structure of the Human TR4 DNA-Binding Domain Homodimer Bound to DR1 Response Element | | Descriptor: | DNA (5'-D(*CP*TP*GP*AP*CP*CP*TP*TP*TP*GP*AP*CP*CP*TP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*GP*CP*AP*GP*AP*GP*GP*TP*CP*AP*AP*AP*GP*GP*TP*CP*A)-3'), Nuclear receptor subfamily 2 group C member 2, ... | | Authors: | Liu, Y, Chen, Z. | | Deposit date: | 2022-05-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.199 Å) | | Cite: | Structures of human TR4LBD-JAZF1 and TR4DBD-DNA complexes reveal the molecular basis of transcriptional regulation.
Nucleic Acids Res., 51, 2023
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8J2F
 | | Human neutral shpingomyelinase | | Descriptor: | HEPTANE, MAGNESIUM ION, Sphingomyelin phosphodiesterase 2, ... | | Authors: | Zhang, S.S. | | Deposit date: | 2023-04-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Molecular basis for the catalytic mechanism of human neutral sphingomyelinases 1 (hSMPD2).
Nat Commun, 14, 2023
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5F5M
 | | Crystal structure of Marburg virus nucleoprotein core domain | | Descriptor: | Nucleoprotein | | Authors: | Guo, Y, Liu, B.C, Liu, X, Li, G.B, Wang, W.M, Dong, S.S, Wang, W.J. | | Deposit date: | 2015-12-04 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.902 Å) | | Cite: | Structural Insight into Nucleoprotein Conformation Change Chaperoned by VP35 Peptide in Marburg Virus
J. Virol., 91, 2017
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5F5O
 | | Crystal structure of Marburg virus nucleoprotein core domain bound to VP35 regulation peptide | | Descriptor: | Nucleoprotein, Peptide from Polymerase cofactor VP35, SULFATE ION | | Authors: | Guo, Y, Liu, B.C, Liu, X, Li, G.B, Wang, W.M, Dong, S.S, Wang, W.J. | | Deposit date: | 2015-12-04 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insight into Nucleoprotein Conformation Change Chaperoned by VP35 Peptide in Marburg Virus
J. Virol., 91, 2017
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5KVT
 | | THE STRUCTURE OF TRKA KINASE DOMAIN BOUND TO THE INHIBITOR ENTRECTINIB | | Descriptor: | Entrectinib, GLYCEROL, High affinity nerve growth factor receptor | | Authors: | Jin, L, Yan, S, Wei, G, Li, G, Harris, J, Vernier, J.-M. | | Deposit date: | 2016-07-15 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Antitumor Activity and Safety of the Pan-TRK, ROS1, and ALK inhibitor Entrectinib (RXDX-101): Combined Results from Two Phase I Trials
To Be Published
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7F3B
 | | cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor. | | Descriptor: | 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine, Dihydrofolate reductase, GLYCEROL | | Authors: | Wang, H, You, X.F, Yang, X.Y, Li, Y, Hong, W. | | Deposit date: | 2021-06-16 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.
Eur.J.Med.Chem., 228, 2022
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7W2I
 | | Crystal structure of LOG (Rv1205) from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Cytokinin riboside 5'-monophosphate phosphoribohydrolase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shang, L, Zhang, G. | | Deposit date: | 2021-11-23 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the cytokinin-producing enzyme "lonely guy" (LOG) from Mycobacterium tuberculosis.
Biochem.Biophys.Res.Commun., 598, 2022
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6KE4
 | | ABloop reengineered Ferritin Nanocage | | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Wang, W.M, Wang, H.F. | | Deposit date: | 2019-07-03 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AB loop engineered ferritin nanocages for drug loading under benign experimental conditions.
Chem.Commun.(Camb.), 55, 2019
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6KE2
 | | ABloop reengineered Ferritin Nanocage | | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Wang, W.M, Wang, H.F. | | Deposit date: | 2019-07-03 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | AB loop engineered ferritin nanocages for drug loading under benign experimental conditions.
Chem.Commun.(Camb.), 55, 2019
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7E0P
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | | Descriptor: | 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.635 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0O
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | | Descriptor: | 6-bromanyl-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.337 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0T
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | | Descriptor: | (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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