5T97
| ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -yl)phenyl]-1,2,3,4- tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid | Descriptor: | (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid, Estrogen receptor | Authors: | Kirby, C.A, Baird, J. | Deposit date: | 2016-09-09 | Release date: | 2017-03-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer. J. Med. Chem., 60, 2017
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3TT0
| Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | Deposit date: | 2011-09-13 | Release date: | 2012-06-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase. J.Med.Chem., 54, 2011
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4H8W
| Crystal structure of non-neutralizing and ADCC-potent antibody N5-i5 in complex with HIV-1 clade A/E gp120 and sCD4. | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB HEAVY CHAIN OF ADCC AND NON-NEUTRALIZING ANTI-HIV-1 ANTIBODY N5-I5, ... | Authors: | Tolbert, W.D, Acharya, P, Kwong, P.D, Pazgier, M. | Deposit date: | 2012-09-24 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Definition of an Antibody-Dependent Cellular Cytotoxicity Response Implicated in Reduced Risk for HIV-1 Infection. J.Virol., 88, 2014
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3TGY
| Crystal structure of the complex of Bovine Lactoperoxidase with Ascorbic acid at 2.35 A resolution | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yamini, S, Singh, R.P, Singh, A.K, Pandey, N, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2011-08-18 | Release date: | 2011-09-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of bovine lactoperoxidase with a partially linked heme moiety at 1.98 angstrom resolution. Biochim.Biophys.Acta, 1865, 2017
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3QU9
| Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with magnesium and tartrate | Descriptor: | CHLORIDE ION, GLYCEROL, INORGANIC PYROPHOSPHATASE, ... | Authors: | Patskovsky, Y, Huang, H, Toro, R, Gerlt, J.A, Burley, S.K, Dunaway-Mariano, D, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC), Enzyme Function Initiative (EFI) | Deposit date: | 2011-02-23 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Biochemistry, 50, 2011
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7D1M
| CRYSTAL STRUCTURE OF THE SARS-CoV-2 MAIN PROTEASE COMPLEXED WITH GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fu, L.F, Gilski, M, Shabalin, I, Gao, G.F, Qi, J.X. | Deposit date: | 2020-09-14 | Release date: | 2020-10-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease. Nat Commun, 11, 2020
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6L1B
| Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | Authors: | Shoji, O, Yonemura, K. | Deposit date: | 2019-09-28 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3 Acs Catalysis, 10, 2020
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6DQ5
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5EOF
| Crystal structure of OPTN NTD and TBK1 CTD complex | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | Deposit date: | 2015-11-10 | Release date: | 2016-09-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins. Nat Commun, 7, 2016
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1PJI
| Crystal structure of wild type Lactococcus lactis FPG complexed to a 1,3 propanediol containing DNA | Descriptor: | DNA (5'-D(*CP*TP*CP*TP*TP*TP*(PDI)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), Formamidopyrimidine-DNA glycosylase, ... | Authors: | Pereira, K, Serre, L, Zelwer, C, Castaing, B. | Deposit date: | 2003-06-03 | Release date: | 2004-08-03 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural insights into abasic site for Fpg specific binding and catalysis: comparative high-resolution crystallographic studies of Fpg bound to various models of abasic site analogues-containing DNA. Nucleic Acids Res., 33, 2005
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4D3A
| Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine | Descriptor: | 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2014-10-20 | Release date: | 2014-12-24 | Last modified: | 2015-03-04 | Method: | X-RAY DIFFRACTION (2.252 Å) | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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7XN6
| Cryo-EM structure of CopC-CaM-caspase-3 with ADPR-deacylization | Descriptor: | Arginine ADP-riboxanase CopC, Calmodulin-1, Caspase-3, ... | Authors: | Zhang, K, Peng, T, Tao, X.Y, Tian, M, Li, Y.X, Wang, Z, Ma, S.F, Hu, S.F, Pan, X, Xue, J, Luo, J.W, Wu, Q.L, Fu, Y, Li, S. | Deposit date: | 2022-04-28 | Release date: | 2022-12-14 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.45 Å) | Cite: | Structural insights into caspase ADPR deacylization catalyzed by a bacterial effector and host calmodulin. Mol.Cell, 82, 2022
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7LQD
| Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, Dual specificity protein kinase TTK or monopolar spindle 1 kinase, GLYCEROL, ... | Authors: | Santiago, A.S, dos Reis, C.V, Serafim, R.A.M, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2021-02-13 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor. J.Med.Chem., 65, 2022
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7XZD
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7XZ8
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7XZB
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7XZA
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7XZE
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7XZ7
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5EOA
| Crystal structure of OPTN E50K mutant and TBK1 complex | Descriptor: | Optineurin, Serine/threonine-protein kinase TBK1 | Authors: | Li, F, Xie, X, Liu, J, Pan, L. | Deposit date: | 2015-11-10 | Release date: | 2016-09-28 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.503 Å) | Cite: | Structural insights into the interaction and disease mechanism of neurodegenerative disease-associated optineurin and TBK1 proteins. Nat Commun, 7, 2016
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7V8G
| Crystal structure of HOIP RING1 domain bound to IpaH1.4 LRR domain | Descriptor: | E3 ubiquitin-protein ligase RNF31, RING-type E3 ubiquitin transferase, ZINC ION | Authors: | Liu, J, Wang, Y, Pan, L. | Deposit date: | 2021-08-23 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Mechanistic insights into the subversion of the linear ubiquitin chain assembly complex by the E3 ligase IpaH1.4 of Shigella flexneri. Proc.Natl.Acad.Sci.USA, 119, 2022
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7V8E
| Crystal structure of IpaH1.4 LRR domain bound to HOIL-1L UBL domain. | Descriptor: | RING-type E3 ubiquitin transferase, RanBP-type and C3HC4-type zinc finger-containing protein 1 | Authors: | Liu, J, Wang, Y, Pan, L. | Deposit date: | 2021-08-22 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mechanistic insights into the subversion of the linear ubiquitin chain assembly complex by the E3 ligase IpaH1.4 of Shigella flexneri. Proc.Natl.Acad.Sci.USA, 119, 2022
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7V8F
| Crystal structure of UBE2L3 bound to HOIP RING1 domain. | Descriptor: | E3 ubiquitin-protein ligase RNF31, Ubiquitin-conjugating enzyme E2 L3, ZINC ION | Authors: | Liu, J, Wang, Y, Pan, L. | Deposit date: | 2021-08-22 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Mechanistic insights into the subversion of the linear ubiquitin chain assembly complex by the E3 ligase IpaH1.4 of Shigella flexneri. Proc.Natl.Acad.Sci.USA, 119, 2022
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7V8H
| Crystal structure of LRR domain from Shigella flexneri IpaH1.4 | Descriptor: | RING-type E3 ubiquitin transferase | Authors: | Liu, J, Wang, Y, Pan, L. | Deposit date: | 2021-08-23 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Mechanistic insights into the subversion of the linear ubiquitin chain assembly complex by the E3 ligase IpaH1.4 of Shigella flexneri. Proc.Natl.Acad.Sci.USA, 119, 2022
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7XN4
| Cryo-EM structure of CopC-CaM-caspase-3 with NAD+ | Descriptor: | Arginine ADP-riboxanase CopC, Calmodulin-1, Caspase-3, ... | Authors: | Zhang, K, Peng, T, Tao, X.Y, Tian, M, Li, Y.X, Wang, Z, Ma, S.F, Hu, S.F, Pan, X, Xue, J, Luo, J.W, Wu, Q.L, Fu, Y, Li, S. | Deposit date: | 2022-04-28 | Release date: | 2022-12-14 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Structural insights into caspase ADPR deacylization catalyzed by a bacterial effector and host calmodulin. Mol.Cell, 82, 2022
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