5EHR
 
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5EQR
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
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4H5E
 | | Crystal structure of human FPPS in ternary complex with YS0470 and isopentenyl pyrophosphate | | Descriptor: | Farnesyl pyrophosphate synthase, ISOPENTYL PYROPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Park, J, Lin, Y.-S, Tsantrizos, Y.S, Berghuis, A.M. | | Deposit date: | 2012-09-18 | | Release date: | 2012-12-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Ternary complex structures of human farnesyl pyrophosphate synthase bound with a novel inhibitor and secondary ligands provide insights into the molecular details of the enzyme's active site closure.
Bmc Struct.Biol., 12, 2012
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8HLG
 | | Crystal structure of MoaE | | Descriptor: | Molybdenum cofactor biosynthesis protein D/E, SULFATE ION | | Authors: | Cai, J, Zhao, Y. | | Deposit date: | 2022-11-30 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | MoaE Is Involved in Response to Oxidative Stress in Deinococcus radiodurans.
Int J Mol Sci, 24, 2023
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7CK0
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5VB0
 | | Crystal structure of fosfomycin resistance protein FosA3 | | Descriptor: | Fosfomycin resistance protein FosA3, MANGANESE (II) ION, NICKEL (II) ION | | Authors: | Klontz, E, Guenther, S, Silverstein, Z, Sundberg, E. | | Deposit date: | 2017-03-28 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.689 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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7COM
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121) | | Descriptor: | 3C-like proteinase, boceprevir (bound form) | | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Liu, J.M, Zhou, Y.L, Chen, P, Yang, S.Y, Lei, J. | | Deposit date: | 2020-08-04 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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5Z1H
 | | Crystal structure of the bacterial ribosomal decoding site in complex with 6'-fluoro sisomicin | | Descriptor: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside, RNA (5'-R(*UP*UP*GP*CP*GP*UP*CP*AP*CP*GP*CP*CP*GP*GP*CP*GP*AP*AP*GP*UP*CP*GP*C)-3') | | Authors: | Kanazawa, H, Hanessian, S, Kondo, J. | | Deposit date: | 2017-12-26 | | Release date: | 2018-05-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of a Eukaryote-Selective Antiprotozoal Fluorinated Aminoglycoside.
ChemMedChem, 13, 2018
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7CBK
 | | Structure of Human Neutrophil Elastase Ecotin complex | | Descriptor: | 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, Ecotin, ... | | Authors: | Jobichen, C, Sivaraman, J. | | Deposit date: | 2020-06-12 | | Release date: | 2020-08-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Basis for the Inhibition Mechanism of Ecotin against Neutrophil Elastase by Targeting the Active Site and Secondary Binding Site.
Biochemistry, 59, 2020
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7CAH
 | | The interface of H014 Fab binds to SARS-CoV-2 S | | Descriptor: | Heavy chain of H014 Fab, Light chain of H014 Fab, Spike protein S1 | | Authors: | Zhe, L, Cao, L, Deng, Y, Sun, Y, Wang, N, Xie, L, Rao, Z, wang, Y, Qin, C, Wang, X. | | Deposit date: | 2020-06-08 | | Release date: | 2020-08-12 | | Last modified: | 2021-03-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural basis for neutralization of SARS-CoV-2 and SARS-CoV by a potent therapeutic antibody.
Science, 369, 2020
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7TZ7
 | | PI3K alpha in complex with an inhibitor | | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Tang, J. | | Deposit date: | 2022-02-15 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.
J.Med.Chem., 65, 2022
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7CH1
 | | The overall structure of SLC26A9 | | Descriptor: | CHLORIDE ION, SODIUM ION, Solute carrier family 26 member 9 | | Authors: | Chi, X.M, Chen, Y, Li, X.R, Zhang, Y.Y, Zhou, Q. | | Deposit date: | 2020-07-03 | | Release date: | 2020-08-26 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural insights into the gating mechanism of human SLC26A9 mediated by its C-terminal sequence.
Cell Discov, 6, 2020
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5VB6
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4JLG
 | | SETD7 in complex with inhibitor (R)-PFI-2 and S-adenosyl-methionine | | Descriptor: | 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, Histone-lysine N-methyltransferase SETD7, S-ADENOSYLMETHIONINE, ... | | Authors: | Dong, A, Wu, H, Zeng, H, El Bakkouri, M, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-12 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.896 Å) | | Cite: | (R)-PFI-2 is a potent and selective inhibitor of SETD7 methyltransferase activity in cells.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5F9A
 | | Blood group antigen binding adhesin BabA of Helicobacter pylori strain P436 in complex with blood group H Lewis b hexasaccharide | | Descriptor: | Adhesin binding fucosylated histo-blood group antigen,Adhesin,Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER19, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | | Deposit date: | 2015-12-09 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori.
Cell Host Microbe, 19, 2016
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6WQN
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7COJ
 | | Crystal structure of the b-carbonic anhydrase CafA of the fungal pathogen Aspergillus fumigatus | | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase, ZINC ION | | Authors: | Jin, M.S, Kim, S, Yeon, J, Sung, J. | | Deposit date: | 2020-08-04 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of beta-Carbonic Anhydrase CafA from the Fungal Pathogen Aspergillus fumigatus .
Mol.Cells, 43, 2020
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4JNA
 | | Crystal structure of the DepH complex with dimethyl-FK228 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DepH, ... | | Authors: | Li, J, Wang, C, Zhang, Z.M, Zhou, J.H, Cheng, E. | | Deposit date: | 2013-03-14 | | Release date: | 2014-03-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structural basis of an NADP+-independent dithiol oxidase in FK228 biosynthesis.
Sci Rep, 4, 2014
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5SX4
 | | Crystal Structure of panitumumab in complex with epidermal growth factor receptor domain 3. | | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Sickmier, E.A, Kurzeja, R.J.M, Michelsen, K, Mukta, V, Yang, E, Tasker, A.S. | | Deposit date: | 2016-08-09 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Panitumumab EGFR Complex Reveals a Binding Mechanism That Overcomes Cetuximab Induced Resistance.
Plos One, 11, 2016
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7UK2
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2022-03-31 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma.
Pharmaceuticals, 15, 2022
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7C5F
 | | Crystal Structure of Glyceraldehyde-3-phosphate dehydrogenase1 from Escherichia coli at 1.88 Angstrom resolution | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION | | Authors: | Zhang, L, Liu, M.R, Yao, Y.C, Bostrom, I.K, Wang, Y.D, Chen, A.Q, Li, J.X, Gu, S.H, Ji, C.N. | | Deposit date: | 2020-05-20 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Characterization and structure of glyceraldehyde-3-phosphate dehydrogenase type 1 from Escherichia coli.
Acta Crystallogr.,Sect.F, 76, 2020
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4JR4
 | | Crystal structure of Mtb DsbA (Oxidized) | | Descriptor: | Possible conserved membrane or secreted protein, SULFATE ION | | Authors: | Wang, L. | | Deposit date: | 2013-03-21 | | Release date: | 2013-07-17 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.498 Å) | | Cite: | Structure analysis of the extracellular domain reveals disulfide bond forming-protein properties of Mycobacterium tuberculosis Rv2969c.
Protein Cell, 4, 2013
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6X19
 | | Non peptide agonist CHU-128, bound to Glucagon-Like peptide-1 (GLP-1) Receptor | | Descriptor: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Belousoff, M.J, Zhang, X, Danev, R. | | Deposit date: | 2020-05-18 | | Release date: | 2020-09-09 | | Last modified: | 2020-11-18 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Differential GLP-1R Binding and Activation by Peptide and Non-peptide Agonists.
Mol.Cell, 80, 2020
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8HTB
 | | Staphylococcus aureus FtsZ 12-316 complexed with TXH9179 | | Descriptor: | 3-[(6-ethynyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-bis(fluoranyl)benzamide, CALCIUM ION, Cell division protein FtsZ, ... | | Authors: | Bryan, E, Ferrer-Gonzalez, E, Sagong, H.Y, Fujita, J, Mark, L, Kaul, M, LaVoie, E.J, Matsumura, H, Pilch, D.S. | | Deposit date: | 2022-12-21 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural and Antibacterial Characterization of a New Benzamide FtsZ Inhibitor with Superior Bactericidal Activity and In Vivo Efficacy Against Multidrug-Resistant Staphylococcus aureus.
Acs Chem.Biol., 18, 2023
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5SXE
 | | Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 | | Descriptor: | 3-aminobenzonitrile, 4-bromo-1H-imidazole, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | | Deposit date: | 2016-08-09 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
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