8GZ9
| Cryo-EM structure of Abeta2 fibril polymorph2 | Descriptor: | peptide self-assembled antimicrobial fibrils | Authors: | Xia, W.C, Zhang, M.M, Liu, C. | Deposit date: | 2022-09-26 | Release date: | 2023-09-20 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.62 Å) | Cite: | Engineering of antimicrobial peptide fibrils with feedback degradation of bacterial-secreted enzymes. Chem Sci, 14, 2023
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8JXZ
| Chitin binding SusD-like protein AqSusD in complex with (GlcNAc)3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SusD-like protein AqSusD | Authors: | Yang, J. | Deposit date: | 2023-07-01 | Release date: | 2023-11-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights of a SusD-like protein in marine Bacteroidetes bacteria reveal the molecular basis for chitin recognition and acquisition. Febs J., 291, 2024
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8K4Q
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8HEI
| Crystal structure of CTSB in complex with E64d | Descriptor: | Cathepsin B, GLYCEROL, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HET
| Crystal structure of CTSL in complex with E64d | Descriptor: | Procathepsin L, ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HD8
| Crystal structure of TMPRSS2 in complex with 212-148 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, CALCIUM ION, ... | Authors: | Wang, H, Liu, X, Sun, L, Yang, H. | Deposit date: | 2022-11-03 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HE9
| Crystal structure of CTSB in complex with K777 | Descriptor: | Cathepsin B, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-07 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HFV
| Crystal structure of CTSL in complex with K777 | Descriptor: | CACODYLATE ION, Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide, Procathepsin L, ... | Authors: | Wang, H, Shao, M, Sun, L, Yang, H. | Deposit date: | 2022-11-12 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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8HEN
| Crystal structure of CTSB in complex with 212-148 | Descriptor: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate, Cathepsin B, DIMETHYL SULFOXIDE, ... | Authors: | Wang, H, Li, D, Sun, L, Yang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-12-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based discovery of dual pathway inhibitors for SARS-CoV-2 entry. Nat Commun, 14, 2023
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7ZYJ
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8Q61
| Co-crystal structure of human AKT2 with compound 3 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one, GLYCEROL, ... | Authors: | Harrison, T, Barker, O. | Deposit date: | 2023-08-10 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development. Sci Rep, 12, 2022
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2ODX
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8IFF
| Cryo-EM structure of Arabidopsis phytochrome A. | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, Phytochrome A | Authors: | Ma, L, Zhou, C, Wang, J, Guan, Z, Yin, P. | Deposit date: | 2023-02-17 | Release date: | 2023-08-02 | Last modified: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Plant phytochrome A in the Pr state assembles as an asymmetric dimer. Cell Res., 33, 2023
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8AHH
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8AHG
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8AHE
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8AHI
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8AHF
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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6ITM
| Crystal structure of FXR in complex with agonist XJ034 | Descriptor: | 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone, Bile acid receptor, HD3 Peptide from Nuclear receptor coactivator 1 | Authors: | Zhang, H, Wang, Z. | Deposit date: | 2018-11-23 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists. J.Chem.Inf.Model., 60, 2020
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8IPT
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8IPS
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8IPR
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8IPQ
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8G93
| Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13 | Descriptor: | 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide, Hydroxysteroid 17-beta dehydrogenase 13, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Liu, S. | Deposit date: | 2023-02-21 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13. Nat Commun, 14, 2023
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8G9V
| Crystal structures of 17-beta-hydroxysteroid dehydrogenase 13 | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 13, 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Liu, S. | Deposit date: | 2023-02-22 | Release date: | 2023-08-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13. Nat Commun, 14, 2023
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