5A7W
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![BU of 5a7w by Molmil](/molmil-images/mine/5a7w) | Crystal structure of human JMJD2A in complex with compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7P
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![BU of 5a7p by Molmil](/molmil-images/mine/5a7p) | Crystal structure of human JMJD2A in complex with compound 36 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7N
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![BU of 5a7n by Molmil](/molmil-images/mine/5a7n) | Crystal structure of human JMJD2A in complex with compound 43 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7O
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![BU of 5a7o by Molmil](/molmil-images/mine/5a7o) | Crystal structure of human JMJD2A in complex with compound 42 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A80
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![BU of 5a80 by Molmil](/molmil-images/mine/5a80) | Crystal structure of human JMJD2A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-11 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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4J0R
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![BU of 4j0r by Molmil](/molmil-images/mine/4j0r) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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4J0S
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![BU of 4j0s by Molmil](/molmil-images/mine/4j0s) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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2HRB
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![BU of 2hrb by Molmil](/molmil-images/mine/2hrb) | |
4M3S
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![BU of 4m3s by Molmil](/molmil-images/mine/4m3s) | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with HEPES | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, SULFATE ION, ... | Authors: | Majorek, K.A, Chruszcz, M, Xu, X, Cymborowski, M, Zheng, H, Savchenko, A, Edwards, A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-08-06 | Release date: | 2013-08-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Double trouble-Buffer selection and His-tag presence may be responsible for nonreproducibility of biomedical experiments. Protein Sci., 23, 2014
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1X7V
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![BU of 1x7v by Molmil](/molmil-images/mine/1x7v) | Crystal structure of PA3566 from Pseudomonas aeruginosa | Descriptor: | PA3566 protein, SULFATE ION | Authors: | Sanders, D.A, Walker, J.R, Skarina, T, Gorodichtchenskaia, E, Joachimiak, A, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2004-08-16 | Release date: | 2004-08-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The X-ray crystal structure of PA3566 from Pseudomonas aureginosa at 1.8 A resolution. Proteins, 61, 2005
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1YOX
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![BU of 1yox by Molmil](/molmil-images/mine/1yox) | Structure of the conserved Protein of Unknown Function PA3696 from Pseudomonas aeruginosa | Descriptor: | hypothetical protein PA3696 | Authors: | Walker, J.R, Xu, X, Gu, J, Joachimiak, A, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2005-01-28 | Release date: | 2005-04-26 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | X-ray structure of the conserved hypothetical protein PA3696 To be Published
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2KKY
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![BU of 2kky by Molmil](/molmil-images/mine/2kky) | Solution Structure of C-terminal domain of oxidized NleG2-3 (residue 90-191) from Pathogenic E. coli O157:H7. Northeast Structural Genomics Consortium and Midwest Center for Structural Genomics target ET109A | Descriptor: | Uncharacterized protein ECs2156 | Authors: | Wu, B, Yee, A, Fares, C, Lemak, A, Semest, A, Claude, M, Singer, A, Edwards, A, Savchenko, A, Montelione, G.T, Joachimiak, A, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG), Midwest Center for Structural Genomics (MCSG), Ontario Centre for Structural Proteomics (OCSP) | Deposit date: | 2009-06-29 | Release date: | 2009-08-25 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | NleG Type 3 effectors from enterohaemorrhagic Escherichia coli are U-Box E3 ubiquitin ligases. Plos Pathog., 6, 2010
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2KKX
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![BU of 2kkx by Molmil](/molmil-images/mine/2kkx) | Solution Structure of C-terminal domain of reduced NleG2-3 (residues 90-191) from Pathogenic E. coli O157:H7. Northeast Structural Genomics Consortium and Midwest Center for Structural Genomics target ET109A | Descriptor: | Uncharacterized protein ECs2156 | Authors: | Wu, B, Yee, A, Fares, C, Lemak, A, Semest, A, Claude, M, Singer, A, Edwards, A, Savchenko, A, Montelione, G.T, Joachimiak, A, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG), Ontario Centre for Structural Proteomics (OCSP), Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2009-06-29 | Release date: | 2009-08-25 | Last modified: | 2024-05-08 | Method: | SOLUTION NMR | Cite: | NleG Type 3 effectors from enterohaemorrhagic Escherichia coli are U-Box E3 ubiquitin ligases. Plos Pathog., 6, 2010
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2B0R
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![BU of 2b0r by Molmil](/molmil-images/mine/2b0r) | Crystal Structure of Cyclase-Associated Protein from Cryptosporidium parvum | Descriptor: | UNKNOWN ATOM OR ION, possible adenyl cyclase-associated protein | Authors: | Tempel, W, Dong, A, Zhao, Y, Lew, J, Kozieradzki, I, Alam, Z, Melone, M, Wasney, G, Vedadi, M, Arrowsmith, C, Edwards, A, Weigelt, J, Sundstrom, M, Hui, R, Bochkarev, A, Artz, J, Structural Genomics Consortium (SGC) | Deposit date: | 2005-09-14 | Release date: | 2005-09-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure and function of a G-actin sequestering protein with a vital role in malaria oocyst development inside the mosquito vector J.Biol.Chem., 151, 2010
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4BQA
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![BU of 4bqa by Molmil](/molmil-images/mine/4bqa) | Crystal structure of the ETS domain of human ETS2 in complex with DNA | Descriptor: | 5'-D(*AP*CP*CP*GP*GP*AP*AP*GP*TP*GP)-3', 5'-D(*CP*AP*CP*TP*TP*CP*CP*GP*GP*TP)-3', PROTEIN C-ETS-2 | Authors: | Newman, J.A, Cooper, C.D.O, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Gileadi, O. | Deposit date: | 2013-05-30 | Release date: | 2013-06-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Insights Into the Autoregulation and Cooperativity of the Human Transcription Factor Ets-2. J.Biol.Chem., 290, 2015
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4CDG
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![BU of 4cdg by Molmil](/molmil-images/mine/4cdg) | Crystal structure of the Bloom's syndrome helicase BLM in complex with Nanobody | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BLOOM SYNDROME PROTEIN, NANOBODY, ... | Authors: | Newman, J.A, Savitsky, P, Allerston, C.K, Pike, A.C.W, Pardon, E, Steyaert, J, Arrowsmith, C.H, von Delft, F, Bountra, C, Edwards, A, Gileadi, O. | Deposit date: | 2013-10-31 | Release date: | 2013-11-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.794 Å) | Cite: | Crystal Structure of the Bloom'S Syndrome Helicase Indicates a Role for the Hrdc Domain in Conformational Changes. Nucleic Acids Res., 43, 2015
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4CRI
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![BU of 4cri by Molmil](/molmil-images/mine/4cri) | Crystal Structure of 53BP1 tandem tudor domains in complex with methylated K810 Rb peptide | Descriptor: | RB1 PROTEIN, TUMOR SUPPRESSOR P53-BINDING PROTEIN 1 | Authors: | Krojer, T, Johansson, C, Gileadi, C, Fedorov, O, Carr, S, La Thangue, N.B, Vollmar, M, Crawley, L, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U. | Deposit date: | 2014-02-26 | Release date: | 2014-08-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Lysine Methylation-Dependent Binding of 53BP1 to the Prb Tumor Suppressor. Proc.Natl.Acad.Sci.USA, 111, 2014
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6YHR
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![BU of 6yhr by Molmil](/molmil-images/mine/6yhr) | Crystal structure of Werner syndrome helicase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Werner syndrome ATP-dependent helicase, ZINC ION | Authors: | Newman, J.A, Gavard, A.E, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-03-30 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the helicase core of Werner helicase, a key target in microsatellite instability cancers. Life Sci Alliance, 4, 2021
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4ATM
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![BU of 4atm by Molmil](/molmil-images/mine/4atm) | Crystal structure of the BAR domain of human Amphiphysin, isoform 1 at 1.8 Angstrom resolution featuring increased order at the N- terminus. | Descriptor: | 1,2-ETHANEDIOL, AMPHIPHYSIN, GLYCEROL | Authors: | Allerston, C.K, Krojer, T, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O. | Deposit date: | 2012-05-08 | Release date: | 2012-05-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.783 Å) | Cite: | Crystal Structure of the Bar Domain of Human Amphiphysin, Isoform 1 To be Published
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4B9D
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![BU of 4b9d by Molmil](/molmil-images/mine/4b9d) | Crystal Structure of Human NIMA-related Kinase 1 (NEK1) with inhibitor. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK1, ... | Authors: | Elkins, J.M, Hanchuk, T.D.M, Lovato, D.V, Basei, F.L, Meirelles, G.V, Kobarg, J, Szklarz, M, Vollmar, M, Mahajan, P, Rellos, P, Zhang, Y, Krojer, T, Pike, A.C.W, Canning, P, von Delft, F, Raynor, J, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-09-04 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | NEK1 kinase domain structure and its dynamic protein interactome after exposure to Cisplatin. Sci Rep, 7, 2017
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6ZFH
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![BU of 6zfh by Molmil](/molmil-images/mine/6zfh) | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one, Galactokinase, beta-D-galactopyranose | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-17 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.439 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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7A1F
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![BU of 7a1f by Molmil](/molmil-images/mine/7a1f) | Crystal structure of human 5' exonuclease Appollo in complex with 5'dAMP | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 5' exonuclease Apollo, FE (III) ION, ... | Authors: | Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | Deposit date: | 2020-08-12 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family. Nucleic Acids Res., 49, 2021
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2WLK
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![BU of 2wlk by Molmil](/molmil-images/mine/2wlk) | STRUCTURE OF THE ATP-SENSITIVE INWARD RECTIFIER POTASSIUM CHANNEL FROM MAGNETOSPIRILLUM MAGNETOTACTICUM | Descriptor: | ATP-SENSITIVE INWARD RECTIFIER POTASSIUM CHANNEL 10, CHLORIDE ION, POTASSIUM ION, ... | Authors: | Clarke, O.B, Caputo, A.T, Smith, B.J, Gulbis, J.M. | Deposit date: | 2009-06-24 | Release date: | 2010-06-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Domain Reorientation and Rotation of an Intracellular Assembly Regulate Conduction in Kir Potassium Channels. Cell(Cambridge,Mass.), 141, 2010
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2WLJ
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![BU of 2wlj by Molmil](/molmil-images/mine/2wlj) | Potassium channel from Magnetospirillum magnetotacticum | Descriptor: | CALCIUM ION, CHLORIDE ION, POTASSIUM CHANNEL, ... | Authors: | Clarke, O.B, Caputo, A.T, Smith, B.J, Gulbis, J.M. | Deposit date: | 2009-06-24 | Release date: | 2010-06-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Domain Reorientation and Rotation of an Intracellular Assembly Regulate Conduction in Kir Potassium Channels. Cell(Cambridge,Mass.), 141, 2010
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4B99
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![BU of 4b99 by Molmil](/molmil-images/mine/4b99) | Crystal Structure of MAPK7 (ERK5) with inhibitor | Descriptor: | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 7 | Authors: | Elkins, J.M, Wang, J, Vollmar, M, Mahajan, P, Savitsky, P, Deng, X, Gray, N.S, Pike, A.C.W, von Delft, F, Bountra, C, Arrowsmith, C, Edwards, A, Knapp, S. | Deposit date: | 2012-09-03 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-Ray Crystal Structure of Erk5 (Mapk7) in Complex with a Specific Inhibitor. J.Med.Chem., 56, 2013
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