7SXG
 
 | | BIO-8546 bound GSK3alpha-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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8PJ0
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Georgiou, C, Brenk, R, Espeland, L.O. | | Deposit date: | 2023-06-22 | | Release date: | 2024-02-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Rsc Med Chem, 15, 2024
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7WN5
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142 | | Descriptor: | 1,2-ETHANEDIOL, Isoform 4 of Bromodomain-containing protein 2, POTASSIUM ION, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-17 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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6VFR
 | | Crystal structure of human protocadherin 18 EC1-EC4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Harrison, O.J, Brasch, J, Shapiro, L. | | Deposit date: | 2020-01-06 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Family-wide Structural and Biophysical Analysis of Binding Interactions among Non-clustered delta-Protocadherins.
Cell Rep, 30, 2020
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6AYA
 | | Structure of the native full-length HIV-1 capsid protein in complex with Nup153 peptide | | Descriptor: | CHLORIDE ION, HIV-1 capsid protein, IODIDE ION, ... | | Authors: | Gres, A.T, Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Multidisciplinary studies with mutated HIV-1 capsid proteins reveal structural mechanisms of lattice stabilization.
Nat Commun, 14, 2023
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6VH2
 | | 2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i | | Descriptor: | 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-01-09 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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6VHP
 | | Wild type EGFR in complex with LN2899 | | Descriptor: | Epidermal growth factor receptor, N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2020-01-10 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
J.Med.Chem., 63, 2020
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6P6S
 | | HCV NS3/4A protease domain of genotype 3a in complex with glecaprevir | | Descriptor: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
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7OFA
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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6URN
 | | Barrier-to-autointegration factor t-butanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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6P6V
 | | HCV NS3/4A protease domain of genotype 5a in complex with glecaprevir | | Descriptor: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences
To Be Published
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5CKQ
 | | CUB1-EGF-CUB2 domains of rat MASP-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Mannan-binding lectin serine protease 1, ... | | Authors: | Nan, R, Furze, C.M, Wright, D.W, Gor, J, Wallis, R, Perkins, S.J. | | Deposit date: | 2015-07-15 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.704 Å) | | Cite: | Flexibility in Mannan-Binding Lectin-Associated Serine Proteases-1 and -2 Provides Insight on Lectin Pathway Activation.
Structure, 25, 2017
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6URW
 | | Crystal structure of ricin A chain in complex with inhibitor 4-(2-thienylmethyl)benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[(thiophen-2-yl)methyl]benzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Harijan, R.K, Li, X.P, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | | Deposit date: | 2019-10-24 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Small Molecule Inhibitors Targeting the Interaction of Ricin Toxin A Subunit with Ribosomes.
Acs Infect Dis., 6, 2020
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8Q8O
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7WLN
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 | | Descriptor: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-13 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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6MHE
 | | Galphai3 co-crystallized with KB752 | | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(k) subunit alpha, ... | | Authors: | Rees, S.D, Kalogriopoulos, N.A, Ngo, T, Kopcho, N, Ilatovskiy, A, Sun, N, Komives, E, Chang, G, Ghosh, P, Kufareva, I. | | Deposit date: | 2018-09-17 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for GPCR-independent activation of heterotrimeric Gi proteins.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7SXF
 | | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7T2K
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6V4S
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5A6H
 | | Synthesis, carbonic anhydrase inhibition and protein X-ray structure of the unusual natural product primary sulfonamide Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, PSAMMAPLIN C, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S. | | Deposit date: | 2015-06-26 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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7T2J
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6MGQ
 | | ERAP1 in the open conformation bound to 10mer phosphinic inhibitor DG014 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Endoplasmic reticulum aminopeptidase 1, Phosphinic inhibitor DG014, ... | | Authors: | Stern, L.J, Maben, Z. | | Deposit date: | 2018-09-14 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Conformational dynamics linked to domain closure and substrate binding explain the ERAP1 allosteric regulation mechanism.
Nat Commun, 12, 2021
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7SXH
 | | BIO-8546 bound GSK3beta-axin complex | | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7WMQ
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157 | | Descriptor: | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-16 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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