6FZS
 
 | | Crystal structure of Smad5-MH1 bound to the GGCGC site. | | Descriptor: | DNA (5'-D(P*TP*GP*CP*AP*GP*GP*CP*GP*CP*GP*CP*CP*TP*GP*CP*A)-3'), Mothers against decapentaplegic homolog 5, ZINC ION | | Authors: | Kaczmarska, Z, Marquez, J.A, Macias, M.J. | | Deposit date: | 2018-03-15 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Unveiling the dimer/monomer propensities of Smad MH1-DNA complexes
Computational and Structural Biotechnology Journal, 19, 2021
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6FU4
 | | Ligand binding domain (LBD) of the p. aeruginosa histamine receptor TlpQ | | Descriptor: | ACETATE ION, GLYCEROL, HISTAMINE, ... | | Authors: | Gavira, J.A, Krell, T, Conejero-Muriel, M, Corral-Lugo, A, Matilla, M.A, Silva Jimenez, H, Mesa Torres, N, Martin-Mora, D. | | Deposit date: | 2018-02-26 | | Release date: | 2018-05-16 | | Last modified: | 2018-11-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | High-Affinity Chemotaxis to Histamine Mediated by the TlpQ Chemoreceptor of the Human Pathogen Pseudomonas aeruginosa.
MBio, 9, 2018
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6G96
 | | Crystal structure of TacT3 (tRNA acetylating toxin) from Salmonella | | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, BICINE, ... | | Authors: | Grabe, G.J, Rycroft, J.A, Gollan, B, Hall, A, Cheverton, A.M, Larrouy-Maumus, G, Hare, S.A, Helaine, S. | | Deposit date: | 2018-04-10 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4766078 Å) | | Cite: | Activity of acetyltransferase toxins involved in Salmonella persister formation during macrophage infection.
Nat Commun, 9, 2018
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6X4D
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(cyclopropylmethyl)-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ678), a Non-nucleoside Inhibitor | | Descriptor: | 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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5UP7
 | | Crystal Structure of the Ni-bound Human Heavy-Chain Ferritin 122H-delta C-star variant | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bailey, J.B, Zhang, L, Chiong, J.A, Ahn, S, Tezcan, F.A. | | Deposit date: | 2017-02-01 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthetic Modularity of Protein-Metal-Organic Frameworks.
J. Am. Chem. Soc., 139, 2017
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6WGX
 | | Cocrystal of BRD4(D1) with a selective inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6WGW
 | | CYP101D1 D259E Hydroxycamphor bound | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, CAMPHOR, Cytochrome P450 101D1, ... | | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020
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6FZT
 | | Crystal structure of Smad8_9-MH1 bound to the GGCGC site. | | Descriptor: | DNA (5'-D(P*TP*GP*CP*AP*GP*GP*CP*GP*CP*GP*CP*CP*TP*GP*CP*A)-3'), GLYCEROL, Mothers against decapentaplegic homolog 9, ... | | Authors: | Kaczmarska, Z, Marquez, J.A, Macias, M.J. | | Deposit date: | 2018-03-15 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Unveiling the dimer/monomer propensities of Smad MH1-DNA complexes
Computational and Structural Biotechnology Journal, 19, 2021
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5VVL
 | | Cas1-Cas2 bound to full-site mimic with Ni | | Descriptor: | CRISPR-associated endonuclease Cas1, CRISPR-associated endoribonuclease Cas2, DNA (11-MER), ... | | Authors: | Wright, A.V, Knott, G.J, Doxzen, K.D, Doudna, J.A. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Structures of the CRISPR genome integration complex.
Science, 357, 2017
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5VZL
 | | cryo-EM structure of the Cas9-sgRNA-AcrIIA4 anti-CRISPR complex | | Descriptor: | CRISPR-associated endonuclease Cas9, phage anti-CRISPR AcrIIA4, single guide RNA (116-MER) | | Authors: | Jiang, F, Liu, J.J, Nogales, E, Doudna, J.A. | | Deposit date: | 2017-05-29 | | Release date: | 2017-07-26 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Disabling Cas9 by an anti-CRISPR DNA mimic.
Sci Adv, 3, 2017
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6X47
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.767 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4E
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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5W3V
 | | Crystal Structure of macaque APOBEC3H in complex with RNA | | Descriptor: | Apobec3H, RNA (5'-R(P*AP*AP*CP*CP*CP*CP*GP*GP*GP*C)-3'), RNA (5'-R(P*AP*AP*CP*CP*CP*GP*GP*GP*GP*A)-3'), ... | | Authors: | Bohn, J.A, Thummar, K, York, A, Raymond, A, Brown, W.C, Bieniasz, P.D, Hatziioannou, T, Smith, J.L. | | Deposit date: | 2017-06-08 | | Release date: | 2017-10-25 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | APOBEC3H structure reveals an unusual mechanism of interaction with duplex RNA.
Nat Commun, 8, 2017
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6X49
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ649), a Non-nucleoside Inhibitor | | Descriptor: | 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6X4F
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with methyl 2-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acetate (JLJ681), a Non-nucleoside Inhibitor | | Descriptor: | Reverse transcriptase/ribonuclease H, SULFATE ION, methyl (6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)acetate, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6WPL
 | | Structure of Cytochrome P450tcu | | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Cytochrome P-450cam, subunit of camphor 5-monooxygenase system, ... | | Authors: | Murarka, V.C, Batabyal, D, Amaya, J.A, Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2020-04-27 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Unexpected Differences between Two Closely Related Bacterial P450 Camphor Monooxygenases.
Biochemistry, 59, 2020
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5W1H
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6GJF
 | | Ancestral endocellulase Cel5A | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ENDOGLUCANASE, ... | | Authors: | Gavira, J.A, Perez-Jimenez, R, Barruetabena-Garate, N. | | Deposit date: | 2018-05-16 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis
Commun Chem, 2019
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6GHZ
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6X4B
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-5-fluoro-8-methyl-2-naphthonitrile (JLJ655), a Non-nucleoside Inhibitor | | Descriptor: | 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Chan, A.H, Duong, V.N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-05-22 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site.
Protein Sci., 29, 2020
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6GNV
 | | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand | | Descriptor: | GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ... | | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2018-05-31 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
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6GU6
 | | CDK1/Cks2 in complex with Dinaciclib | | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2 | | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | | Deposit date: | 2018-06-19 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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5VTD
 | | Crystal Structure of the Co-bound Human Heavy-Chain Ferritin variant 122H-delta C-star | | Descriptor: | CALCIUM ION, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Bailey, J.B, Zhang, L, Chiong, J.A, Tezcan, F.A. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthetic Modularity of Protein-Metal-Organic Frameworks.
J. Am. Chem. Soc., 139, 2017
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6GVL
 | | Second pair of Fibronectin type III domains of integrin beta4 bound to the bullous pemphigoid antigen BP230 (BPAG1e) | | Descriptor: | Dystonin, Integrin beta-4 | | Authors: | Manso, J.A, Gomez-Hernandez, M, Alonso-Garcia, N, de Pereda, J.M. | | Deposit date: | 2018-06-21 | | Release date: | 2019-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Integrin alpha 6 beta 4 Recognition of a Linear Motif of Bullous Pemphigoid Antigen BP230 Controls Its Recruitment to Hemidesmosomes.
Structure, 27, 2019
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