8ECW
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![BU of 8ecw by Molmil](/molmil-images/mine/8ecw) | Co-crystal structure of Chaetomium glucosidase with compound 11 | Descriptor: | (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-09-02 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4I
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![BU of 8e4i by Molmil](/molmil-images/mine/8e4i) | Co-crystal structure of Chaetomium glucosidase with compound 6 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E6G
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![BU of 8e6g by Molmil](/molmil-images/mine/8e6g) | Co-crystal structure of Chaetomium glucosidase with compound 10 | Descriptor: | (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-22 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E4K
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![BU of 8e4k by Molmil](/molmil-images/mine/8e4k) | Co-crystal structure of Chaetomium glucosidase with compound 7 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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8E1D
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![BU of 8e1d by Molmil](/molmil-images/mine/8e1d) | |
8EDE
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![BU of 8ede by Molmil](/molmil-images/mine/8ede) | Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1 | Descriptor: | 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide, SULFATE ION, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | Authors: | Patel, R, Imhoff, R, Flaherty, D, Das, C. | Deposit date: | 2022-09-04 | Release date: | 2023-09-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | Covalent Fragment Screening and Optimization Identifies the Chloroacetohydrazide Scaffold as Inhibitors for Ubiquitin C-terminal Hydrolase L1. J.Med.Chem., 67, 2024
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8EEA
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![BU of 8eea by Molmil](/molmil-images/mine/8eea) | Structure of E.coli Septu (PtuAB) complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA, PtuB | Authors: | Shen, Z.F, Fu, T.M. | Deposit date: | 2022-09-06 | Release date: | 2023-12-27 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense. Nat.Struct.Mol.Biol., 31, 2024
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8EE7
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![BU of 8ee7 by Molmil](/molmil-images/mine/8ee7) | |
8EE4
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![BU of 8ee4 by Molmil](/molmil-images/mine/8ee4) | Structure of PtuA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, PtuA | Authors: | Shen, Z.F, Fu, T.M. | Deposit date: | 2022-09-06 | Release date: | 2024-01-03 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | PtuA and PtuB assemble into an inflammasome-like oligomer for anti-phage defense. Nat.Struct.Mol.Biol., 31, 2024
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8ENI
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![BU of 8eni by Molmil](/molmil-images/mine/8eni) | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor | Descriptor: | 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one, Bifunctional ligase/repressor BirA | Authors: | Wilce, M.C.J, Cini, D.A. | Deposit date: | 2022-09-30 | Release date: | 2022-11-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus. ACS Infect Dis, 4, 2018
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7L6R
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![BU of 7l6r by Molmil](/molmil-images/mine/7l6r) | Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1), S-Adenosyl-L-homocysteine (SAH) and Manganese (Mn). | Descriptor: | 2'-O-methyltransferase, CHLORIDE ION, MANGANESE (II) ION, ... | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-12-23 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Mn 2+ coordinates Cap-0-RNA to align substrates for efficient 2'- O -methyl transfer by SARS-CoV-2 nsp16. Sci.Signal., 14, 2021
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7L6T
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![BU of 7l6t by Molmil](/molmil-images/mine/7l6t) | Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer in Complex with (m7GpppA2m)pUpUpApApA (Cap-1), S-Adenosyl-L-homocysteine (SAH) and two Magnesium (Mg) ions. | Descriptor: | 2'-O-methyltransferase, CHLORIDE ION, FORMIC ACID, ... | Authors: | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-12-23 | Release date: | 2021-01-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Mn 2+ coordinates Cap-0-RNA to align substrates for efficient 2'- O -methyl transfer by SARS-CoV-2 nsp16. Sci.Signal., 14, 2021
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7KH3
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![BU of 7kh3 by Molmil](/molmil-images/mine/7kh3) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Indole 3 propionic acid | Descriptor: | INDOLYLPROPIONIC ACID, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-19 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KJQ
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![BU of 7kjq by Molmil](/molmil-images/mine/7kjq) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Picloram | Descriptor: | Picloram, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-26 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KK0
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![BU of 7kk0 by Molmil](/molmil-images/mine/7kk0) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Catechol | Descriptor: | CATECHOL, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-27 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KKC
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![BU of 7kkc by Molmil](/molmil-images/mine/7kkc) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to 5-Hydroxyindoleacetic acid | Descriptor: | (5-hydroxy-1H-indol-3-yl)acetic acid, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-27 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KJL
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![BU of 7kjl by Molmil](/molmil-images/mine/7kjl) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Salicylic acid | Descriptor: | 2-HYDROXYBENZOIC ACID, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-26 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KRH
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![BU of 7krh by Molmil](/molmil-images/mine/7krh) | |
7KKI
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![BU of 7kki by Molmil](/molmil-images/mine/7kki) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to 2,4-Dichlorophenoxyacetic acid | Descriptor: | (2,4-DICHLOROPHENOXY)ACETIC ACID, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-27 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KIG
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![BU of 7kig by Molmil](/molmil-images/mine/7kig) | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Indole-3-butyric acid | Descriptor: | 3-INDOLEBUTYRIC ACID, SULFATE ION, Transcriptional regulator, ... | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | Deposit date: | 2020-10-23 | Release date: | 2021-12-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome. Nat Microbiol, 7, 2022
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7KYM
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![BU of 7kym by Molmil](/molmil-images/mine/7kym) | |
7M5M
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![BU of 7m5m by Molmil](/molmil-images/mine/7m5m) | PCNA bound to peptide mimetic | Descriptor: | N-BUTANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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7M5L
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![BU of 7m5l by Molmil](/molmil-images/mine/7m5l) | PCNA bound to peptide mimetic with linker | Descriptor: | PROPANE, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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7M5N
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![BU of 7m5n by Molmil](/molmil-images/mine/7m5n) | PCNA bound to peptide mimetic with linker | Descriptor: | 1,3-dimethylbenzene, Peptide mimetic (ACE)RQCSMTCFYHSK(NH2) with linker, Proliferating cell nuclear antigen | Authors: | Vandborg, B.A, Bruning, J.B. | Deposit date: | 2021-03-24 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | A cell permeable bimane-constrained PCNA-interacting peptide. Rsc Chem Biol, 2, 2021
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1FAX
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![BU of 1fax by Molmil](/molmil-images/mine/1fax) | COAGULATION FACTOR XA INHIBITOR COMPLEX | Descriptor: | (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid, CALCIUM ION, FACTOR XA | Authors: | Brandstetter, H, Engh, R.A. | Deposit date: | 1996-08-23 | Release date: | 1997-10-29 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | X-ray structure of active site-inhibited clotting factor Xa. Implications for drug design and substrate recognition. J.Biol.Chem., 271, 1996
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