6AY2
| Structure of CathB with covalently linked Compound 28 | Descriptor: | Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | Authors: | Kiefer, J.R, Steinbacher, S. | Deposit date: | 2017-09-07 | Release date: | 2017-12-27 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity. J. Med. Chem., 61, 2018
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6LDZ
| Crystal structure of Rv0222 from Mycobacterium tuberculosis | Descriptor: | Probable enoyl-CoA hydratase EchA1 (Enoyl hydrase) (Unsaturated acyl-CoA hydratase) (Crotonase) | Authors: | Li, J, Ran, Y.J, Wang, L, Wu, J.H, Ge, B.X, Rao, Z.H. | Deposit date: | 2019-11-23 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Host-mediated ubiquitination of a mycobacterial protein suppresses immunity. Nature, 577, 2020
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5XVF
| Crystal Structure of PAK4 in complex with inhibitor CZH062 | Descriptor: | 2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine, Serine/threonine-protein kinase PAK 4 | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.655 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
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5ISY
| Crystal structure of Nudix family protein with NAD | Descriptor: | NADH pyrophosphatase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | Authors: | Zhang, D, Guan, Z, Zou, T, Yin, P. | Deposit date: | 2016-03-15 | Release date: | 2016-09-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.354 Å) | Cite: | Structural basis of prokaryotic NAD-RNA decapping by NudC Cell Res., 26, 2016
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4HBK
| Structure of the Aldose Reductase from Schistosoma japonicum | Descriptor: | Aldo-keto reductase family 1, member B4 (Aldose reductase) | Authors: | Liu, J, Cheng, J, Zhang, X, Yang, Z, Hu, W, Xu, Y. | Deposit date: | 2012-09-28 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds. Parasit Vectors, 6, 2013
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5I7X
| BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | Descriptor: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.1752 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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8U5A
| Improving protein expression, stability, and function with ProteinMPNN | Descriptor: | Designed myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kalvet, I, Bera, A.K, Baker, D. | Deposit date: | 2023-09-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improving Protein Expression, Stability, and Function with ProteinMPNN. J.Am.Chem.Soc., 146, 2024
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7N9F
| Structure of the in situ yeast NPC | Descriptor: | Dynein light chain 1, cytoplasmic, Nucleoporin 145c, ... | Authors: | Villa, E, Singh, D, Ludtke, S.J, Akey, C.W, Rout, M.P, Echeverria, I, Suslov, S. | Deposit date: | 2021-06-17 | Release date: | 2022-01-26 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (37 Å) | Cite: | Comprehensive structure and functional adaptations of the yeast nuclear pore complex. Cell, 185, 2022
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5N19
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5I88
| BRD4 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | Descriptor: | 1,2-ETHANEDIOL, 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 4, ... | Authors: | Murray, J.M. | Deposit date: | 2016-02-18 | Release date: | 2016-10-12 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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3R4N
| Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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5JRH
| Crystal structure of Salmonella enterica acetyl-CoA synthetase (Acs) in complex with cAMP and Coenzyme A | Descriptor: | (R,R)-2,3-BUTANEDIOL, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Acetyl-coenzyme A synthetase, ... | Authors: | Shen, L, Zhang, Y. | Deposit date: | 2016-05-06 | Release date: | 2016-12-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Cyclic AMP Inhibits the Activity and Promotes the Acetylation of Acetyl-CoA Synthetase through Competitive Binding to the ATP/AMP Pocket. J. Biol. Chem., 292, 2017
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3R4O
| Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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3NGO
| Crystal structure of the human CNOT6L nuclease domain in complex with poly(A) DNA | Descriptor: | 5'-D(*AP*AP*AP*A)-3', CCR4-NOT transcription complex subunit 6-like, MAGNESIUM ION | Authors: | Wang, H, Morita, M, Yang, W, Bartlam, M, Yamamoto, T, Rao, Z. | Deposit date: | 2010-06-12 | Release date: | 2010-07-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the human CNOT6L nuclease domain reveals strict poly(A) substrate specificity. Embo J., 2010
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3R4P
| Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]phenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide, Heat shock protein HSP 90-alpha, PHOSPHATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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3NGQ
| Crystal structure of the human CNOT6L nuclease domain | Descriptor: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, CCR4-NOT transcription complex subunit 6-like, MAGNESIUM ION | Authors: | Wang, H, Morita, M, Yang, W, Bartlam, M, Yamamoto, T, Rao, Z. | Deposit date: | 2010-06-13 | Release date: | 2010-07-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the human CNOT6L nuclease domain reveals strict poly(A) substrate specificity. Embo J., 2010
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3NGN
| Crystal structure of the human CNOT6L nuclease domain in complex with AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, CCR4-NOT transcription complex subunit 6-like | Authors: | Wang, H, Morita, M, Yang, W, Bartlam, M, Yamamoto, T, Rao, Z. | Deposit date: | 2010-06-12 | Release date: | 2010-07-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of the human CNOT6L nuclease domain reveals strict poly(A) substrate specificity. Embo J., 2010
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3R4M
| Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | Descriptor: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | Authors: | Almassy, R.J. | Deposit date: | 2011-03-17 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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6JE4
| Crystal structure of Nme1Cas9-sgRNA-dsDNA dimer mediated by double protein inhibitor AcrIIC3 monomers | Descriptor: | 1,2-ETHANEDIOL, AcrIIC3, CRISPR-associated endonuclease Cas9, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-04 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.069 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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2Y1Q
| Crystal Structure of ClpC N-terminal Domain | Descriptor: | NEGATIVE REGULATOR OF GENETIC COMPETENCE CLPC/MECB, SULFATE ION | Authors: | Wang, F, Mei, Z.Q, Wang, J.W, Shi, Y.G. | Deposit date: | 2010-12-10 | Release date: | 2011-03-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure and Mechanism of the Hexameric Meca-Clpc Molecular Machine. Nature, 471, 2011
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6JFU
| Crystal structure of Nme2Cas9 in complex with sgRNA and target DNA (AGGCCC PAM) | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9, non-target strand, ... | Authors: | Sun, W, Yang, J, Cheng, Z, Liu, C, Wang, K, Huang, X, Wang, Y. | Deposit date: | 2019-02-12 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structures of Neisseria meningitidis Cas9 Complexes in Catalytically Poised and Anti-CRISPR-Inhibited States. Mol.Cell, 76, 2019
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6NV1
| Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor | Descriptor: | (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, ... | Authors: | Thomaston, J.L, Liu, L, DeGrado, W.F. | Deposit date: | 2019-02-04 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-ray Crystal Structures of the Influenza M2 Proton Channel Drug-Resistant V27A Mutant Bound to a Spiro-Adamantyl Amine Inhibitor Reveal the Mechanism of Adamantane Resistance. Biochemistry, 59, 2020
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4ZUU
| Crystal structure of Equine MHC I(Eqca-N*00602) in complexed with equine infectious anaemia virus (EIAV) derived peptide Gag-CF9 | Descriptor: | Beta-2-microglobulin, CYS-THR-SER-GLU-GLU-MET-ASN-ALA-PHE, Classical MHC class I antigen | Authors: | Yao, S, Liu, J, Qi, J, Chen, R, Zhang, N, Liu, Y, Xia, C. | Deposit date: | 2015-05-17 | Release date: | 2016-04-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Illumination of Equine MHC Class I Molecules Highlights Unconventional Epitope Presentation Manner That Is Evolved in Equine Leukocyte Antigen Alleles J Immunol., 196, 2016
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6WWA
| Crystal structure of human SHLD2-SHLD3-REV7 complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 2,Shieldin complex subunit 3 chimera | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
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6WW9
| Crystal structure of human REV7(R124A)-SHLD3(35-58) complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 3 | Authors: | Xie, W, Patel, D.J. | Deposit date: | 2020-05-08 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Molecular mechanisms of assembly and TRIP13-mediated remodeling of the human Shieldin complex. Proc.Natl.Acad.Sci.USA, 118, 2021
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