9FAD
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![BU of 9fad by Molmil](/molmil-images/mine/9fad) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 2024
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9FA3
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![BU of 9fa3 by Molmil](/molmil-images/mine/9fa3) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-10 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 2024
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9FB2
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![BU of 9fb2 by Molmil](/molmil-images/mine/9fb2) | Gcase in complex with small molecule inhibitor 1 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tisi, D, Cleasby, A. | Deposit date: | 2024-05-11 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 2024
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5BXZ
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![BU of 5bxz by Molmil](/molmil-images/mine/5bxz) | H17 Bat Influenza NS1 RNA Binding Domain | Descriptor: | Non-structural protein 1 | Authors: | Kerry, P.S, Hale, B.G. | Deposit date: | 2015-06-09 | Release date: | 2015-08-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Bat Influenza Virus NS1 Proteins Bind Double-Stranded RNA and Antagonize Host Innate Immunity. J.Virol., 89, 2015
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5BY1
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![BU of 5by1 by Molmil](/molmil-images/mine/5by1) | H18 Bat Influenza NS1 RNA Binding Domain | Descriptor: | DI(HYDROXYETHYL)ETHER, Non-structural protein 1, PENTAETHYLENE GLYCOL | Authors: | Kerry, P.S, Hale, B.G. | Deposit date: | 2015-06-09 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Novel Bat Influenza Virus NS1 Proteins Bind Double-Stranded RNA and Antagonize Host Innate Immunity. J.Virol., 89, 2015
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5CDZ
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![BU of 5cdz by Molmil](/molmil-images/mine/5cdz) | Crystal structure of conserpin in the latent state | Descriptor: | Conserpin in the latent state, GLYCEROL | Authors: | Porebski, B.T, McGowan, S, Keleher, S, Buckle, A.M. | Deposit date: | 2015-07-06 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.449 Å) | Cite: | Smoothing a rugged protein folding landscape by sequence-based redesign. Sci Rep, 6, 2016
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5CDX
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8E90
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![BU of 8e90 by Molmil](/molmil-images/mine/8e90) | Inhibition of Human Menin by SNDX-5613 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, ... | Authors: | McKeever, B.M, KULKARNI, S, McGeehan, G.M. | Deposit date: | 2022-08-26 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition. Nature, 615, 2023
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5FLY
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![BU of 5fly by Molmil](/molmil-images/mine/5fly) | The FhuD protein from S.pseudintermedius | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, CADMIUM ION, CHLORIDE ION, ... | Authors: | Malito, E. | Deposit date: | 2015-10-29 | Release date: | 2015-12-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.598 Å) | Cite: | Crystal Structure of Fhud at 1.6 Angstrom Resolution: A Ferrichrome-Binding Protein from the Animal and Human Pathogen Staphylococcus Pseudintermedius Acta Crystallogr.,Sect.F, 72, 2016
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8EPN
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![BU of 8epn by Molmil](/molmil-images/mine/8epn) | |
8EPQ
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![BU of 8epq by Molmil](/molmil-images/mine/8epq) | |
8EPP
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![BU of 8epp by Molmil](/molmil-images/mine/8epp) | |
5G0R
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![BU of 5g0r by Molmil](/molmil-images/mine/5g0r) | |
7NB6
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![BU of 7nb6 by Molmil](/molmil-images/mine/7nb6) | |
7OJY
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![BU of 7ojy by Molmil](/molmil-images/mine/7ojy) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 6 | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OK1
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![BU of 7ok1 by Molmil](/molmil-images/mine/7ok1) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OJP
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![BU of 7ojp by Molmil](/molmil-images/mine/7ojp) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1 | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, MAGNESIUM ION | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OJQ
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![BU of 7ojq by Molmil](/molmil-images/mine/7ojq) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 7 | Descriptor: | 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OJW
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![BU of 7ojw by Molmil](/molmil-images/mine/7ojw) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93 | Descriptor: | 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OKC
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![BU of 7okc by Molmil](/molmil-images/mine/7okc) | Crystal structure of Escherichia coli LpxA in complex with compound 1 | Descriptor: | 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OT9
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7P4U
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9BJU
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![BU of 9bju by Molmil](/molmil-images/mine/9bju) | Crystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5 | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, ACETATE ION, ... | Authors: | Murray, J.M, Wu, H, Fuhrmann, J, Fairbrother, W.J, DiPasquale, A. | Deposit date: | 2024-04-25 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Potency-enhanced peptidomimetic VHL ligands with improved oral bioavailability To Be Published
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9BOL
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![BU of 9bol by Molmil](/molmil-images/mine/9bol) | Crystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5 | Descriptor: | (4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Murray, J.M, Wu, H, Fuhrmann, J, Fairbrother, W.J, DiPasquale, A. | Deposit date: | 2024-05-03 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Potency-enhanced peptidomimetic VHL ligands with improved oral bioavailability To Be Published
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6Y36
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![BU of 6y36 by Molmil](/molmil-images/mine/6y36) | CCAAT-binding complex from Aspergillus fumigatus with cccA DNA | Descriptor: | CCAAT-binding factor complex subunit HapC, CCAAT-binding factor complex subunit HapE, CCAAT-binding transcription factor subunit HAPB, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2020-02-17 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of HapE P88L -linked antifungal triazole resistance in Aspergillus fumigatus . Life Sci Alliance, 3, 2020
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