7WET
 
 | | Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | | Descriptor: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2021-12-24 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1.
Signal Transduct Target Ther, 8, 2023
|
|
3TBT
 | | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH THE LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (V3P, Y4S) | | Descriptor: | Beta-2-microglobulin, GLYCOPROTEIN G1, H-2 class I histocompatibility antigen, ... | | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | | Deposit date: | 2011-08-08 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition
To be Published
|
|
3TBS
 | | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX THE WITH LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (V3P,Y4A) | | Descriptor: | Beta-2-microglobulin, GLYCEROL, GLYCOPROTEIN G1, ... | | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | | Deposit date: | 2011-08-08 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition
To be Published
|
|
3TBV
 | | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH THE LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (A2G,V3P,Y4A) | | Descriptor: | Beta-2-microglobulin, GLYCEROL, Glycoprotein G1, ... | | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | | Deposit date: | 2011-08-08 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition
To be Published
|
|
7X73
 | | Structure of G9a in complex with RK-701 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Shirouzu, M, Umehara, T. | | Deposit date: | 2022-03-09 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A specific G9a inhibitor unveils BGLT3 lncRNA as a universal mediator of chemically induced fetal globin gene expression.
Nat Commun, 14, 2023
|
|
7XAR
 | | Crystal structure of 3C-like protease from SARS-CoV-2 in complex with covalent inhibitor | | Descriptor: | 3C-like proteinase, 4-fluoranyl-~{N}-[(2~{S})-1-[2-(2-fluoranylethanoyl)-2-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Caaveiro, J.M.M, Ochi, J, Takahashi, D, Ueda, T, Ojida, A. | | Deposit date: | 2022-03-18 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Chlorofluoroacetamide-Based Covalent Inhibitors for Severe Acute Respiratory Syndrome Coronavirus 2 3CL Protease.
J.Med.Chem., 65, 2022
|
|
7X9D
 | | DNMT3B in complex with harmine | | Descriptor: | 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE, DNA (cytosine-5)-methyltransferase 3-like, DNA (cytosine-5)-methyltransferase 3B | | Authors: | Cho, C.-C, Yuan, H.S. | | Deposit date: | 2022-03-15 | | Release date: | 2023-03-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Mechanistic Insights into Harmine-Mediated Inhibition of Human DNA Methyltransferases and Prostate Cancer Cell Growth.
Acs Chem.Biol., 18, 2023
|
|
3TBW
 | | CRYSTAL STRUCTURE OF THE MURINE CLASS I MAJOR HISTOCOMPATIBILITY COMPLEX H-2DB IN COMPLEX WITH THE LCMV-DERIVED GP33 ALTERED PEPTIDE ligand (A2G, V3P, Y4S) | | Descriptor: | Beta-2-microglobulin, GLYCOPROTEIN GPC, H-2 class I histocompatibility antigen, ... | | Authors: | Duru, A.D, Allerbring, E.B, Uchtenhagen, H, Mazumdar, P.A, Badia-Martinez, D, Madhurantakam, C, Sandalova, T, Nygren, P, Achour, A. | | Deposit date: | 2011-08-08 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Conversion of a T cell viral antagonist into an agonist through higher stabilization and conserved molecular mimicry: Implications for TCR recognition
To be Published
|
|
6QTK
 | | 2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA | | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D. | | Deposit date: | 2019-02-25 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
|
|
6QTP
 | | 2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA | | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*AP*GP*CP*TP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D. | | Deposit date: | 2019-02-25 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase.
Acs Infect Dis., 5, 2019
|
|
6QUL
 | | Structure of a bacterial 50S ribosomal subunit in complex with the novel quinoxolidinone antibiotic cadazolid | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Scaiola, A, Leibundgut, M, Boehringer, D, Ritz, D. | | Deposit date: | 2019-02-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of translation inhibition by cadazolid, a novel quinoxolidinone antibiotic.
Sci Rep, 9, 2019
|
|
7MTD
 | | Structure of aged SARS-CoV-2 S2P spike at pH 7.4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Tsybovsky, Y, Olia, A.S, Kwong, P.D. | | Deposit date: | 2021-05-13 | | Release date: | 2021-09-15 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | SARS-CoV-2 S2P spike ages through distinct states with altered immunogenicity.
J.Biol.Chem., 297, 2021
|
|
7MTC
 | | Structure of freshly purified SARS-CoV-2 S2P spike at pH 7.4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Tsybovsky, Y, Olia, A.S, Kwong, P.D. | | Deposit date: | 2021-05-13 | | Release date: | 2021-09-15 | | Last modified: | 2021-10-13 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | SARS-CoV-2 S2P spike ages through distinct states with altered immunogenicity.
J.Biol.Chem., 297, 2021
|
|
4ZKY
 | | Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis | | Descriptor: | CHLORIDE ION, IODIDE ION, Pyridoxamine 5-phosphate oxidase, ... | | Authors: | Lee, B.M, Carr, P.D, Ahmed, F.H, Jackson, C.J. | | Deposit date: | 2015-05-01 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Sequence-Structure-Function Classification of a Catalytically Diverse Oxidoreductase Superfamily in Mycobacteria.
J.Mol.Biol., 427, 2015
|
|
8SAI
 | | Cryo-EM structure of GPR34-Gi complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Yong, X.H, Zhao, C, Yan, W, Shao, Z.H. | | Deposit date: | 2023-04-01 | | Release date: | 2023-10-04 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | Cryo-EM structures of human GPR34 enable the identification of selective antagonists.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
5WEB
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10e (SRI-30024) | | Descriptor: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-07-08 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
|
|
5WB3
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 10j (SRI-30026) | | Descriptor: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-ox o-1,6-dihydropyrimidine-4-carboxamide, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-06-27 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
|
|
4ZTB
 | | Crystal structure of nsP2 protease from Chikungunya virus in P212121 space group at 2.59 A (4molecules/ASU). | | Descriptor: | GLYCEROL, Protease nsP2 | | Authors: | Narwal, M, Pratap, S, Singh, H, Kumar, P, Tomar, S. | | Deposit date: | 2015-05-14 | | Release date: | 2016-06-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structure of chikungunya virus nsP2 cysteine protease reveals a putative flexible loop blocking its active site.
Int.J.Biol.Macromol., 116, 2018
|
|
4WB6
 | | Crystal structure of a L205R mutant of human cAMP-dependent protein kinase A (catalytic alpha subunit) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PKI (5-24), ... | | Authors: | Cheung, J, Ginter, C, Cassidy, M, Franklin, M.C, Rudolph, M.J, Hendrickson, W.A. | | Deposit date: | 2014-09-02 | | Release date: | 2015-01-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into mis-regulation of protein kinase A in human tumors.
Proc.Natl.Acad.Sci.USA, 112, 2015
|
|
8SMC
 | | Cryo-EM structure of LRRK2 bound with type-I inhibitor DNL201 | | Descriptor: | 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile, GUANOSINE-5'-DIPHOSPHATE, non-specific serine/threonine protein kinase | | Authors: | Sun, J, Zhu, H. | | Deposit date: | 2023-04-26 | | Release date: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (4.02 Å) | | Cite: | Rab29-dependent asymmetrical activation of leucine-rich repeat kinase 2.
Science, 382, 2023
|
|
5WDC
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 9e (SRI-29843) | | Descriptor: | 2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MANGANESE (II) ION, Polymerase acidic protein, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-07-04 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
|
|
5WTW
 | |
7M2E
 | | Crystal structure of BPTF bromodomain in complex with CB02-092 | | Descriptor: | 4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Nithianantham, S, Fischer, M. | | Deposit date: | 2021-03-16 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition
J.Med.Chem., 64, 2021
|
|
7M7V
 | | Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6 | | Descriptor: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide, Polyketide synthase Pks13 | | Authors: | Aggarwal, A, Sacchettini, J.C. | | Deposit date: | 2021-03-29 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
J.Med.Chem., 65, 2022
|
|
8SWE
 | | FGFR2 Kinase Domain Bound to Reversible Inhibitor Cmpd 3 | | Descriptor: | Fibroblast growth factor receptor 2, GLUTATHIONE, GLYCEROL, ... | | Authors: | Valverde, R, Foster, L. | | Deposit date: | 2023-05-18 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
