5XUJ
 
 | | Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine | | Descriptor: | 7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2017-06-23 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors.
Chem. Pharm. Bull., 66, 2018
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6R4G
 | | Crystal structure of human GFAT-1 in complex with UDP-GlcNAc | | Descriptor: | GLUCOSE-6-PHOSPHATE, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, MAGNESIUM ION, ... | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6R3O
 | | Aspergillus niger ferric acid decarboxylase (Fdc) L439G variant in complex with prFMN (purified in the radical form) and phenylpropiolic acid | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, Leys, D. | | Deposit date: | 2019-03-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
to be published
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6ZFQ
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with bis-tris | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glycoprotein endo-alpha-1,2-mannosidase | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6R4J
 | | Crystal structure of human GFAT-1 G451E in complex with UDP-GlcNAc | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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5Y0G
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8XIA
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6OVL
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7RSA
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6R4E
 | | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate and L-Glu | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.353 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6R4H
 | | Crystal structure of human GFAT-1 G451E | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6R52
 | | Crystal structure of PPEP-1(K101A) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Pro-Pro endopeptidase, ZINC ION | | Authors: | Pichlo, C, Baumann, U. | | Deposit date: | 2019-03-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.022 Å) | | Cite: | Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1.
J.Biol.Chem., 294, 2019
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5Y0X
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6R4I
 | | Crystal structure of human GFAT-1 G461E | | Descriptor: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 | | Authors: | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | Deposit date: | 2019-03-22 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.586 Å) | | Cite: | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6X3P
 | | Co-structure of BTK kinase domain with L-005298385 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2020-05-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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5Y13
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6Y8I
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8ZU2
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8g | | Descriptor: | 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, GLYCINE, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-07 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.79888582 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
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8ZUL
 | | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 8m | | Descriptor: | 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhang, Z.M, Zhou, Z.Q. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.80026162 Å) | | Cite: | Structure-Based Drug Design of 2-Amino-[1,1'-biphenyl]-3-carboxamide Derivatives as Selective PKMYT1 Inhibitors for the Treatment of CCNE1 -Amplified Breast Cancer.
J.Med.Chem., 67, 2024
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7RDK
 | | Crystal structure of PCDN-16B, an anti-HIV antibody from the PCDN bnAb lineage (cysteinylated state) | | Descriptor: | 1,2-ETHANEDIOL, CYSTEINE, GLYCEROL, ... | | Authors: | Omorodion, O, Wilson, I.A. | | Deposit date: | 2021-07-09 | | Release date: | 2021-11-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural and Biochemical Characterization of Cysteinylation in Broadly Neutralizing Antibodies to HIV-1.
J.Mol.Biol., 433, 2021
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7MEG
 | | CDD-1 beta-lactamase in imidazole/MPD 30 minute avibactam complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Beta-lactamase, ... | | Authors: | Smith, C.A, Vakulenko, S.B. | | Deposit date: | 2021-04-06 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | In Crystallo Time-Resolved Interaction of the Clostridioides difficile CDD-1 enzyme with Avibactam Provides New Insights into the Catalytic Mechanism of Class D beta-lactamases.
Acs Infect Dis., 7, 2021
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7MOT
 | | Structure of HDAC2 in complex with an inhibitor (compound 9) | | Descriptor: | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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5Y0F
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8VQT
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5Y12
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