4X4E
 
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4X81
 | | MycF mycinamicin III 3'-O-methyltransferase (E35Q, M56A, E139A variant) in complex with Mg, SAH and mycinamicin VI (MycE substrate) | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, Mycinamicin III 3''-O-methyltransferase, ... | | Authors: | Bernard, S.M, Smith, J.L. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases.
Acs Chem.Biol., 10, 2015
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4WKF
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) at 1.10 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4X7W
 | | MycF mycinamicin III 3'-O-methyltransferase (E35Q, E139A variant) in complex with Mg, SAH and mycinamicin VI (MycE substrate) | | Descriptor: | MAGNESIUM ION, Mycinamicin III 3''-O-methyltransferase, Mycinamicin VI, ... | | Authors: | Bernard, S.M, Smith, J.L. | | Deposit date: | 2014-12-09 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases.
Acs Chem.Biol., 10, 2015
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5MTX
 | | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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7JMN
 | | Tail module of Mediator complex | | Descriptor: | MED15, Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 16, ... | | Authors: | Zhang, H.Q, Chen, D.C. | | Deposit date: | 2020-08-02 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Mediator structure and conformation change.
Mol.Cell, 81, 2021
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4WO1
 | | Crystal structure of the DAP12 transmembrane domain in lipid cubic phase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, TYRO protein tyrosine kinase-binding protein | | Authors: | Call, M.J, Call, M.E, Knoblich, K. | | Deposit date: | 2014-10-15 | | Release date: | 2015-06-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Transmembrane Complexes of DAP12 Crystallized in Lipid Membranes Provide Insights into Control of Oligomerization in Immunoreceptor Assembly.
Cell Rep, 11, 2015
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5N65
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | | Descriptor: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N64
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5NAH
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5MZ3
 | | P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | | Authors: | Cowan-Jacob, S.W, Scheufler, C. | | Deposit date: | 2017-01-30 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5N66
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N67
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5N68
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N63
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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6BEU
 | | Solution structure of de novo macrocycle design14_ss | | Descriptor: | (DCY)N(DVA)(DPR)DVYC(DPR)(DSG)KY(DVA)(DPR) | | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | | Deposit date: | 2017-10-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Comprehensive computational design of ordered peptide macrocycles.
Science, 358, 2017
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2Q7Z
 | | Solution Structure of the 30 SCR domains of human Complement Receptor 1 | | Descriptor: | Complement receptor type 1 | | Authors: | Furtado, P.B, Huang, C.Y, Ihyembe, D, Hammond, R.A, Marsh, H.C, Perkins, S.J. | | Deposit date: | 2007-06-08 | | Release date: | 2007-10-16 | | Last modified: | 2024-02-21 | | Method: | SOLUTION SCATTERING | | Cite: | The Partly Folded Back Solution Structure Arrangement of the 30 SCR Domains in Human Complement Receptor Type 1 (CR1) Permits Access to its C3b and C4b Ligands
J.Mol.Biol., 375, 2008
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5NQE
 | | Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor | | Descriptor: | 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide, Poly [ADP-ribose] polymerase 14 | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2017-04-20 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14.
Bioorg. Med. Chem. Lett., 27, 2017
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5LXP
 | | Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor H5 | | Descriptor: | Poly [ADP-ribose] polymerase 14, ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2016-09-22 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Small Molecule Microarray Based Discovery of PARP14 Inhibitors.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6CG2
 | | Crystal Structure of KDM4A with Compound 8 | | Descriptor: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J, Nie, Z. | | Deposit date: | 2018-02-19 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6ANL
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | | Descriptor: | Mitogen-activated protein kinase 14, TAK-715 | | Authors: | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | | Deposit date: | 2017-08-14 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
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2VKZ
 | | Structure of the cerulenin-inhibited fungal fatty acid synthase type I multienzyme complex | | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, FATTY ACID SYNTHASE SUBUNIT ALPHA, ... | | Authors: | Johansson, P, Wiltschi, B, Kumari, P, Kessler, B, Vonrhein, C, Vonck, J, Oesterhelt, D, Grininger, M. | | Deposit date: | 2008-01-07 | | Release date: | 2008-08-12 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Inhibition of the Fungal Fatty Acid Synthase Type I Multienzyme Complex.
Proc.Natl.Acad.Sci.USA, 105, 2008
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3FFD
 | | Structure of parathyroid hormone-related protein complexed to a neutralizing monoclonal antibody | | Descriptor: | Monoclonal antibody, heavy chain, Fab fragment, ... | | Authors: | Mckinstry, W.J, Polekhina, G, Diefenbach-Jagger, H, Ho, P.W.M, Sato, K, Onuma, E, Gillespie, M.T, Martin, T.J, Parker, M.W. | | Deposit date: | 2008-12-03 | | Release date: | 2009-04-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for antibody discrimination between two hormones that recognize the parathyroid hormone receptor
J.Biol.Chem., 284, 2009
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5ARH
 | | Bovine mitochondrial ATP synthase state 2a | | Descriptor: | ATP SYNTHASE F(0) COMPLEX SUBUNIT B1, MITOCHONDRIAL, ATP SYNTHASE F(0) COMPLEX SUBUNIT C1, ... | | Authors: | Zhou, A, Rohou, A, Schep, D.G, Bason, J.V, Montgomery, M.G, Walker, J.E, Grigorieff, N, Rubinstein, J.L. | | Deposit date: | 2015-09-24 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7.2 Å) | | Cite: | Structure and conformational states of the bovine mitochondrial ATP synthase by cryo-EM.
Elife, 4, 2015
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5ARA
 | | Bovine mitochondrial ATP synthase state 1a | | Descriptor: | ATP SYNTHASE F(0) COMPLEX SUBUNIT B1, MITOCHONDRIAL, ATP SYNTHASE F(0) COMPLEX SUBUNIT C1, ... | | Authors: | Zhou, A, Rohou, A, Schep, D.G, Bason, J.V, Montgomery, M.G, Walker, J.E, Grigorieff, N, Rubinstein, J.L. | | Deposit date: | 2015-09-24 | | Release date: | 2015-10-14 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (7.4 Å) | | Cite: | Structure and conformational states of the bovine mitochondrial ATP synthase by cryo-EM.
Elife, 4, 2015
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