5UZ0
 
 | | Crystal structure of AICARFT bound to an antifolate | | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, MAGNESIUM ION, ... | | Authors: | Atwell, S, Wang, Y, Fales, K.R, Clawson, D, Wang, J. | | Deposit date: | 2017-02-24 | | Release date: | 2018-01-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model.
J. Med. Chem., 60, 2017
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5UZK
 | | Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor | | Descriptor: | 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Jacobs, M.D, Brown, K. | | Deposit date: | 2017-02-26 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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7B5G
 | | Crystal structure of E.coli LexA in complex with nanobody NbSOS3(Nb14527) | | Descriptor: | 1,2-ETHANEDIOL, LexA repressor, Nanobody Nb14527, ... | | Authors: | Maso, L, Vascon, F, Chinellato, M, Pardon, E, Steyaert, J, Angelini, A, Tondi, D, Cendron, L. | | Deposit date: | 2020-12-03 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Nanobodies targeting LexA autocleavage disclose a novel suppression strategy of SOS-response pathway.
Structure, 30, 2022
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6WXC
 | | Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with potential repurposing drug Tipiracil | | Descriptor: | 1,2-ETHANEDIOL, 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, FORMIC ACID, ... | | Authors: | Kim, Y, Maltseva, N, Jedrzejczak, R, Welk, L, Endres, M, Chang, C, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-05-10 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Commun Biol, 4, 2021
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5ULA
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8H5U
 | | Crystal structure of SARS-CoV-2 spike receptor-binding domain in complex with neutralizing nanobody Nb-021 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody Nb-021, ... | | Authors: | Yang, J, Lin, S, Lu, G.W. | | Deposit date: | 2022-10-13 | | Release date: | 2023-10-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Development of a bispecific nanobody conjugate broadly neutralizes diverse SARS-CoV-2 variants and structural basis for its broad neutralization.
Plos Pathog., 19, 2023
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5H0E
 | | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanamide | | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide, Tyrosine-protein kinase HCK | | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | | Deposit date: | 2016-10-04 | | Release date: | 2017-10-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg. Med. Chem., 25, 2017
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7T31
 | | X-ray Structure of Clostridiodies difficile PilW | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Putative pilin protein chimera | | Authors: | Ronish, L.A, Piepenbrink, K.H. | | Deposit date: | 2021-12-06 | | Release date: | 2022-10-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recognition of extracellular DNA by type IV pili promotes biofilm formation by Clostridioides difficile.
J.Biol.Chem., 298, 2022
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7SXQ
 | | Plasmodium falciparum apicoplast DNA polymerase (exo-minus) without affinity tag | | Descriptor: | 1,2-ETHANEDIOL, Apicoplast DNA polymerase, CHLORIDE ION, ... | | Authors: | Nieto, N, Chheda, P, Kerns, R, Nelson, S, Honzatko, R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-10-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Promising antimalarials targeting apicoplast DNA polymerase from Plasmodium falciparum.
Eur.J.Med.Chem., 243, 2022
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5EDP
 | | EGFR kinase (T790M/L858R) apo | | Descriptor: | Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
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7BUY
 | | The crystal structure of COVID-19 main protease in complex with carmofur | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, hexylcarbamic acid | | Authors: | Zhao, Y, Zhang, B, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-04-08 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur.
Nat.Struct.Mol.Biol., 27, 2020
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5ZGT
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5ELV
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J-L504-N775) in complex with glutamate and BPAM-521 at 1.92 A resolution | | Descriptor: | 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Krintel, C, Juknaite, L, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-11-05 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Enthalpy-Entropy Compensation in the Binding of Modulators at Ionotropic Glutamate Receptor GluA2.
Biophys.J., 110, 2016
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8H5T
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4GZ0
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6WPA
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5EOL
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4GV0
 | | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355 | | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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5V2A
 | | Crystal structure of Fab H7.167 in complex with influenza virus hemagglutinin from A/Shanghai/02/2013 (H7N9) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H7.167 antibody, Hemagglutinin, ... | | Authors: | Zhang, H, Zhu, X, Wilson, I.A. | | Deposit date: | 2017-03-03 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.656 Å) | | Cite: | H7N9 influenza virus neutralizing antibodies that possess few somatic mutations.
J. Clin. Invest., 126, 2016
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5V3D
 | | Crystal structure of fosfomycin resistance protein from Klebsiella pneumoniae with bound fosfomycin | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FOSFOMYCIN, ... | | Authors: | Klontz, E, Guenther, S, Silverstein, Z, Sundberg, E. | | Deposit date: | 2017-03-07 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli.
Antimicrob. Agents Chemother., 61, 2017
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5YTY
 | | Crystal structure of echinomycin-d(ACGACGT/ACGTCGT) complex | | Descriptor: | 2-CARBOXYQUINOXALINE, DNA (5'-D(P*AP*CP*GP*AP*CP*GP*T)-3'), DNA (5'-D(P*AP*CP*GP*TP*CP*GP*T)-3'), ... | | Authors: | Hou, M.H, Wu, P.C, Kao, Y.F. | | Deposit date: | 2017-11-20 | | Release date: | 2018-05-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Cooperative recognition of T:T mismatch by echinomycin causes structural distortions in DNA duplex
Nucleic Acids Res., 46, 2018
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5ZGW
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5EGG
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7C5E
 | | Crystal structure of Keap1 in complex with fumarate (FUM) | | Descriptor: | ACETATE ION, FUMARIC ACID, Kelch-like ECH-associated protein 1, ... | | Authors: | Padmanabhan, B, Unni, S, Deshmukh, P. | | Deposit date: | 2020-05-19 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Febs J., 288, 2021
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5V61
 | | Phospho-ERK2 bound to bivalent inhibitor SBP2 | | Descriptor: | 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid, 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, ... | | Authors: | Lechtenberg, B.C, Riedl, S.J. | | Deposit date: | 2017-03-15 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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