5NFS
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7MII
| Human CTPS2 bound to inhibitor T35 | Descriptor: | 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 2, GLUTAMINE, ... | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | Deposit date: | 2021-04-16 | Release date: | 2021-10-13 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Structural basis for isoform-specific inhibition of human CTPS1. Proc.Natl.Acad.Sci.USA, 118, 2021
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7MIG
| Human CTPS1 bound to inhibitor T35 | Descriptor: | 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide, CTP synthase 1, GLUTAMINE, ... | Authors: | Lynch, E.M, Dimattia, M.A, Kollman, J.M. | Deposit date: | 2021-04-16 | Release date: | 2021-10-13 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for isoform-specific inhibition of human CTPS1. Proc.Natl.Acad.Sci.USA, 118, 2021
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5T6E
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5T5U
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7JY4
| hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine | Descriptor: | 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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5T6H
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5NVW
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6) | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | Deposit date: | 2017-05-04 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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7JYS
| hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole | Descriptor: | 1,2-ETHANEDIOL, 3-(3-chlorophenyl)-5-methyl-1H-pyrazole, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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7JYR
| hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine | Descriptor: | 1,2-ETHANEDIOL, 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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5T6C
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7LME
| SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide | Descriptor: | 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide | Authors: | Goins, C.M, Arya, T, Macdonald, J.D, Stauffer, S.R. | Deposit date: | 2021-02-05 | Release date: | 2021-08-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). J.Med.Chem., 65, 2022
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7MEM
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7JOA
| 2:1 cGAS-nucleosome complex | Descriptor: | Cyclic GMP-AMP synthase, DNA (145-MER), Histone H2A type 1, ... | Authors: | Boyer, J.A, Spangler, C.J, Strauss, J.D, Cesmat, A.P, Liu, P, McGinty, R.K, Zhang, Q. | Deposit date: | 2020-08-06 | Release date: | 2020-09-16 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis of nucleosome-dependent cGAS inhibition. Science, 370, 2020
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7JXG
| Structural model for Fe-containing human acireductone dioxygenase | Descriptor: | 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase, FE (II) ION | Authors: | Pochapsky, T.C, Liu, X, Deshpande, A, Ringe, D, Garber, A, Ryan, J. | Deposit date: | 2020-08-27 | Release date: | 2020-11-18 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A Model for the Solution Structure of Human Fe(II)-Bound Acireductone Dioxygenase and Interactions with the Regulatory Domain of Matrix Metalloproteinase I (MMP-I). Biochemistry, 59, 2020
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5T1Z
| Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide | Descriptor: | 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Fanning, S.W, Rajan, S.S, Maximov, P.Y, Abderrahman, B.H, Surojeet, S, Fernandes, D.J, Fan, P, Curpan, R.F, Greene, G.L, Jordan, V.C. | Deposit date: | 2016-08-22 | Release date: | 2017-08-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer. Mol. Pharmacol., 94, 2018
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5U6X
| COX-1:P6 COMPLEX STRUCTURE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | Deposit date: | 2016-12-09 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem, 138, 2017
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7LGD
| HLA-B*07:02 in complex with SARS-CoV-2 nucleocapsid peptide N105-113 | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ... | Authors: | Gras, S, Szeto, C, Chatzileontiadou, D.S.M. | Deposit date: | 2021-01-20 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | CD8 + T cells specific for an immunodominant SARS-CoV-2 nucleocapsid epitope cross-react with selective seasonal coronaviruses. Immunity, 54, 2021
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7LGT
| HLA-B*07:02 in complex with 229E-derived coronavirus nucleocapsid peptide N75-83 | Descriptor: | BROMIDE ION, Beta-2-microglobulin, CHLORIDE ION, ... | Authors: | Gras, S, Szeto, C, Chatzileontiadou, D.S.M. | Deposit date: | 2021-01-21 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | CD8 + T cells specific for an immunodominant SARS-CoV-2 nucleocapsid epitope cross-react with selective seasonal coronaviruses. Immunity, 54, 2021
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7LVM
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7LVJ
| CASP8 isoform G DED domain | Descriptor: | Isoform 9 of Caspase-8 | Authors: | Weichert, K, Lu, F, Kodandapani, L, Sauder, J.M. | Deposit date: | 2021-02-25 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Caspase-8 Variant G Regulates Rheumatoid Arthritis Fibroblast-Like Synoviocyte Aggressive Behavior. ACR Open Rheumatol, 4, 2022
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7M4R
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5T3A
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5NP8
| PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid) | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid, ... | Authors: | Turnbull, A.P, Bilsland, A.E, Liu, Y, Sumpton, D, Stevenson, K, Cairney, C.J, Roffey, J, Jenkinson, D, Keith, W.N. | Deposit date: | 2017-04-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Novel Pyrazolopyrimidine Ligand of Human PGK1 and Stress Sensor DJ1 Modulates the Shelterin Complex and Telomere Length Regulation. Neoplasia, 21, 2019
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7JO9
| 1:1 cGAS-nucleosome complex | Descriptor: | Cyclic GMP-AMP synthase, DNA (145-MER), Histone H2A type 1, ... | Authors: | Boyer, J.A, Spangler, C.J, Strauss, J.D, Cesmat, A.P, Liu, P, McGinty, R.K, Zhang, Q. | Deposit date: | 2020-08-06 | Release date: | 2020-09-16 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis of nucleosome-dependent cGAS inhibition. Science, 370, 2020
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