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5R9U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA8	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha Descriptor: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
2ZR1	Agglutinin from Abrus Precatorius Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Agglutinin-1 chain A, Agglutinin-1 chain B Authors: Cheng, J, Lu, T.H, Liu, C.L, Lin, J.Y. Deposit date: 2008-08-22 Release date: 2009-08-25 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.6 Å) Cite: A biophysical elucidation for less toxicity of Agglutinin than Abrin-a from the Seeds of Abrus Precatorius in consequence of crystal structure J.Biomed.Sci., 17, 2010
4JWS	Crystal structure of Cytochrome P450cam-putidaredoxin complex Descriptor: 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione, CALCIUM ION, Camphor 5-monooxygenase, ... Authors: Tripathi, S.M, Li, H, Poulos, T.L. Deposit date: 2013-03-27 Release date: 2013-06-19 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Structural basis for effector control and redox partner recognition in cytochrome P450. Science, 340, 2013
4J6U	Crystal Structure of Tyrosinase from Bacillus megaterium N205A mutant Descriptor: Tyrosinase Authors: Kanteev, M, Goldfeder, M, Adir, N, Fishman, A. Deposit date: 2013-02-12 Release date: 2013-12-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.5 Å) Cite: The mechanism of copper uptake by tyrosinase from Bacillus megaterium. J.Biol.Inorg.Chem., 18, 2013
4J8T	Engineered Digoxigenin binder DIG10.2 Descriptor: DIGOXIGENIN, Engineered Digoxigenin binder protein DIG10.2 Authors: Stoddard, B.L, Doyle, L.A. Deposit date: 2013-02-14 Release date: 2013-06-26 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Computational design of ligand-binding proteins with high affinity and selectivity. Nature, 501, 2013
5R90	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha Descriptor: 2,5-diphenyl-4~{H}-pyrazol-3-one, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.619 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9J	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha Descriptor: 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.52 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA4	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha Descriptor: (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R92	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha Descriptor: (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.66 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5A5J	Cytochrome 2C9 P450 inhibitor complex Descriptor: CYTOCHROME P450 2C9, N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide, PROTOPORPHYRIN IX CONTAINING FE Authors: Skerratt, S.E, de Groot, M.J, Phillips, C. Deposit date: 2015-06-18 Release date: 2016-08-03 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar. To be Published
5R9I	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.813 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5AD4	Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(2-(Dimethylamino)ethyl)phenoxy)methyl)quinolin-2- amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2015-08-20 Release date: 2015-10-28 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.981 Å) Cite: Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
5ADD	Structure of rat neuronal nitric oxide synthase d597n m336v mutant heme domain in complex with 7-((3-(methylamino)methyl) phenoxy)methyl)quinolin-2-amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2015-08-20 Release date: 2015-10-28 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
5ADL	Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2- amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2015-08-20 Release date: 2015-10-28 Last modified: 2015-11-25 Method: X-RAY DIFFRACTION (2.205 Å) Cite: Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
5ADJ	Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)methyl)quinolin-2- amine Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine, ACETATE ION, ... Authors: Li, H, Poulos, T.L. Deposit date: 2015-08-20 Release date: 2015-10-28 Last modified: 2015-11-25 Method: X-RAY DIFFRACTION (2.217 Å) Cite: Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
5R8W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha Descriptor: 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9C	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha Descriptor: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9R	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha Descriptor: 4-acetyl-N-ethylpiperazine-1-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA7	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha Descriptor: 4-methylbenzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
2X34	Structure of a polyisoprenoid binding domain from Saccharophagus degradans implicated in plant cell wall breakdown Descriptor: CELLULOSE-BINDING PROTEIN, X158, Ubiquinone-8 Authors: Vincent, F, Dal Molin, D, Weiner, R.M, Bourne, Y, Henrissat, B. Deposit date: 2010-01-19 Release date: 2010-03-23 Last modified: 2018-03-07 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure of a Polyisoprenoid Binding Domain from Saccharophagus Degradans Implicated in Plant Cell Wall Breakdown FEBS Lett., 584, 2010
4ZYJ	Streptomyces peucetius nitrososynthase dnmZ in TDP-bound state Descriptor: DnmZ, THYMIDINE-5'-DIPHOSPHATE Authors: Sartor, L.M, Vey, J.L. Deposit date: 2015-05-21 Release date: 2015-10-14 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.736 Å) Cite: Structure of DnmZ, a nitrososynthase in the Streptomyces peucetius anthracycline biosynthetic pathway. Acta Crystallogr F Struct Biol Commun, 71, 2015
5TV5	BioW from Aquifex aeoulicus Descriptor: 6-carboxyhexanoate--CoA ligase Authors: Estrada, P, Manandhar, M, Dong, S.-H, Deveryshetty, J, Agarwal, V, Cronan, J.E, Nair, S.K. Deposit date: 2016-11-08 Release date: 2016-12-07 Last modified: 2017-05-31 Method: X-RAY DIFFRACTION (2.5 Å) Cite: The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes. Nat. Chem. Biol., 13, 2017
5R97	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha Descriptor: 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, CHLORIDE ION, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.438 Å) Cite: Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020

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