6H5G
 
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 3 | | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
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6GVK
 | | Second pair of Fibronectin type III domains of integrin beta4 (T1663R mutant) bound to the bullous pemphigoid antigen BP230 (BPAG1e) | | Descriptor: | Dystonin, GLYCEROL, 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: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 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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6GR9
 | | Human AURKC INCENP complex bound to VX-680 | | Descriptor: | Aurora kinase C, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE, Inner centromere protein, ... | | Authors: | Abdul Azeez, K.R, Sorrell, F.J, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | AURKC INCENP complex bound to BRD-7880
To Be Published
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6H5C
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 1 | | Descriptor: | (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 9, 2019
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6H25
 | | Human nuclear RNA exosome EXO-10-MPP6 complex | | Descriptor: | Exosome complex component CSL4, Exosome complex component MTR3, Exosome complex component RRP4, ... | | Authors: | Gerlach, P, Schuller, J.M, Falk, S, Basquin, J, Conti, E. | | Deposit date: | 2018-07-13 | | Release date: | 2018-08-15 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Distinct and evolutionary conserved structural features of the human nuclear exosome complex.
Elife, 7, 2018
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6H5J
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 4 | | Descriptor: | (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Otero, J.M, Maneiro, M, Lence, E, Sanz-Gaitero, M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
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5T9E
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5IWD
 | | HCMV DNA polymerase subunit UL44 complex with a small molecule | | Descriptor: | 5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one, DNA polymerase processivity factor | | Authors: | Chen, H, Coen, D.M, Hogle, J.M, Filman, D.J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A Small Covalent Allosteric Inhibitor of Human Cytomegalovirus DNA Polymerase Subunit Interactions.
ACS Infect Dis, 3, 2017
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5TE0
 | | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120 | | Descriptor: | AP2-associated protein kinase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Counago, R.M, Elkins, J.M, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-11-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with BIBF 1120
To Be Published
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6AX7
 | | The crystal structure of a lysyl hydroxylase from Acanthamoeba polyphaga mimivirus | | Descriptor: | FE (II) ION, Procollagen lysyl hydroxylase and glycosyltransferase | | Authors: | Guo, H, Tsai, C, Miller, M.D, Alvarado, S, Tainer, J.A, Phillips Jr, G.N, Kurie, J.M. | | Deposit date: | 2017-09-06 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Pro-metastatic collagen lysyl hydroxylase dimer assemblies stabilized by Fe2+-binding.
Nat Commun, 9, 2018
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5IUU
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5TG6
 | | OXA-24/40 in Complex with Boronic Acid BA4 | | Descriptor: | BICARBONATE ION, Beta-lactamase, SULFATE ION, ... | | Authors: | Powers, R.A, Werner, J.P, Mitchell, J.M. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
Protein Sci., 26, 2017
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5TG7
 | | OXA-24/40 in Complex with Boronic Acid BA3 | | Descriptor: | (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid, BICARBONATE ION, Beta-lactamase, ... | | Authors: | Powers, R.A, Werner, J.P, Mitchell, J.M. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Exploring the potential of boronic acids as inhibitors of OXA-24/40 beta-lactamase.
Protein Sci., 26, 2017
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6ATK
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5TIU
 | | Crystal structure of SYK kinase domain with inhibitor | | Descriptor: | 5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Ellis, J.M, Altman, M.D, Cash, B, Haidle, A.M, Kubiak, R.L, Maddess, M.L, Yan, Y, Northrup, A.B. | | Deposit date: | 2016-10-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.
ACS Med Chem Lett, 7, 2016
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5T42
 | | Structure of the Ebola virus envelope protein MPER/TM domain and its interaction with the fusion loop explains their fusion activity | | Descriptor: | Envelope glycoprotein | | Authors: | Lee, J, Nyenhuis, D.A, Nelson, E.A, Cafiso, D.S, White, J.M, Tamm, L.K. | | Deposit date: | 2016-08-28 | | Release date: | 2017-08-30 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of the Ebola virus envelope protein MPER/TM domain and its interaction with the fusion loop explains their fusion activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5XM3
 | | Crystal Structure of Methanol dehydrogenase from Methylophaga aminisulfidivorans | | Descriptor: | Glucose dehydrogenase, MAGNESIUM ION, Methanol dehydrogenase [cytochrome c] subunit 2, ... | | Authors: | Cao, T.P, Choi, J.M, Lee, S.H. | | Deposit date: | 2017-05-12 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | The crystal structure of methanol dehydrogenase, a quinoprotein from the marine methylotrophic bacterium Methylophaga aminisulfidivorans MPT
J. Microbiol., 56, 2018
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6AX6
 | | The crystal structure of a lysyl hydroxylase from Acanthamoeba polyphaga mimivirus | | Descriptor: | FE (II) ION, IODIDE ION, Procollagen lysyl hydroxylase and glycosyltransferase | | Authors: | Guo, H, Tsai, C, Miller, M.D, Alvarado, S, Tainer, J.A, Phillips Jr, G.N, Kurie, J.M. | | Deposit date: | 2017-09-06 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.241 Å) | | Cite: | Pro-metastatic collagen lysyl hydroxylase dimer assemblies stabilized by Fe2+-binding.
Nat Commun, 9, 2018
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5TVS
 | | JMJD2A in complex with Ni(II) | | Descriptor: | Lysine-specific demethylase 4A, NICKEL (II) ION, ZINC ION | | Authors: | Cascella, B, Lee, S.G, Jez, J.M. | | Deposit date: | 2016-11-09 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.745 Å) | | Cite: | The small molecule JIB-04 disrupts O2 binding in the Fe-dependent histone demethylase KDM4A/JMJD2A.
Chem. Commun. (Camb.), 53, 2017
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5TVR
 | | JMJD2A in complex with Ni(II) and alpha-Ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Cascella, B, Lee, S.G, Jez, J.M. | | Deposit date: | 2016-11-09 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | The small molecule JIB-04 disrupts O2 binding in the Fe-dependent histone demethylase KDM4A/JMJD2A.
Chem. Commun. (Camb.), 53, 2017
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5TWP
 | | Pre-catalytic ternary complex of human Polymerase Mu with incoming nonhydrolyzable UMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2016-11-14 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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6B8B
 | | E. coli LptB in complex with ADP and a novobiocin derivative | | Descriptor: | (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, ... | | Authors: | Mandler, M.D, Owens, T.W, Lazarus, M.B, May, J.M, Kahne, D.K. | | Deposit date: | 2017-10-06 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport.
J. Am. Chem. Soc., 139, 2017
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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5TUT
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5TWR
 | | Pre-catalytic ternary complex of human Polymerase Mu (H329A) mutant with incoming nonhydrolyzable UMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2016-11-14 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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