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5R8V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b 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 (1.479 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
2ZWT	Crystal Structure of Ferric Cytochrome P450cam Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... Authors: Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. Deposit date: 2008-12-18 Release date: 2009-02-17 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Substrate binding induces structural changes in cytochrome P450cam Acta Crystallogr.,Sect.F, 65, 2009
5R9A	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha Descriptor: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ... 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 (1.53 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
5R9Q	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha Descriptor: 1-phenylmethoxyurea, CHLORIDE ION, 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 (1.645 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
5RA5	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha Descriptor: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-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 (1.54 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
5R91	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha Descriptor: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, 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 (1.731 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
5R9M	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, MAGNESIUM ION, 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 (1.809 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
5RA1	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08141b in complex with MAP kinase p38-alpha Descriptor: 2-phenoxyacetamide, 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 (1.61 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
3EIO	Crystal Structure Analysis of DPPIV Inhibitor Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid, ... Authors: Ahn, J.H, Lee, J.-O. Deposit date: 2008-09-17 Release date: 2008-11-04 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2 Å) Cite: Synthesis and biological evaluation of homopiperazine derivatives with beta-aminoacyl group as dipeptidyl peptidase IV inhibitors Bioorg.Med.Chem.Lett., 18, 2008
3A25	Crystal structure of P. horikoshii TYW2 in complex with AdoMet Descriptor: S-ADENOSYLMETHIONINE, Uncharacterized protein PH0793 Authors: Umitsu, M, Nishimasu, H, Ishitani, R, Nureki, O. Deposit date: 2009-04-28 Release date: 2009-09-15 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural basis of AdoMet-dependent aminocarboxypropyl transfer reaction catalyzed by tRNA-wybutosine synthesizing enzyme, TYW2 Proc.Natl.Acad.Sci.USA, 106, 2009
4H8Y	Radiation damage study of lysozyme- 0.14 MGy Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C Authors: Sutton, K.A, Snell, E.H. Deposit date: 2012-09-24 Release date: 2013-05-15 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.1998 Å) Cite: Insights into the mechanism of X-ray-induced disulfide-bond cleavage in lysozyme crystals based on EPR, optical absorption and X-ray diffraction studies. Acta Crystallogr.,Sect.D, 69, 2013
3EAI	Structure of inhibited murine iNOS oxygenase domain Descriptor: 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... Authors: Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. Deposit date: 2008-08-25 Release date: 2008-10-07 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3EJD	Crystal Structure of P450BioI in complex with hexadec-9Z-enoic acid ligated Acyl Carrier Protein Descriptor: Acyl carrier protein, Biotin biosynthesis cytochrome P450-like enzyme, CHLORIDE ION, ... Authors: Cryle, M.J, Schlichting, I. Deposit date: 2008-09-18 Release date: 2008-10-07 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex. Proc.Natl.Acad.Sci.Usa, 105, 2008
3E7S	Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791 Descriptor: ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, HEME C, Nitric oxide synthase, ... Authors: Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. Deposit date: 2008-08-18 Release date: 2008-10-07 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3E7M	Structure of murine iNOS oxygenase domain with inhibitor AR-C95791 Descriptor: 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE, ... Authors: Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. Deposit date: 2008-08-18 Release date: 2008-10-07 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2 Å) Cite: Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat.Chem.Biol., 4, 2008
3E8T	Crystal Structure of Epiphyas postvittana Takeout 1 Descriptor: Takeout-like protein 1, Ubiquinone-8 Authors: Hamiaux, C, Stanley, D, Greenwood, D.R, Baker, E.N, Newcomb, R.D. Deposit date: 2008-08-20 Release date: 2008-12-09 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystal structure of Epiphyas postvittana takeout 1 with bound ubiquinone supports a role as ligand carriers for takeout proteins in insects J.Biol.Chem., 284, 2009
1PMA	PROTEASOME FROM THERMOPLASMA ACIDOPHILUM Descriptor: PROTEASOME Authors: Loewe, J, Stock, D, Jap, B, Zwickl, P, Baumeister, W, Huber, R. Deposit date: 1994-12-19 Release date: 1996-06-20 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (3.4 Å) Cite: Crystal structure of the 20S proteasome from the archaeon T. acidophilum at 3.4 A resolution. Science, 268, 1995
3KF7	Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound Descriptor: 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 Authors: Shieh, H.-S, Williams, J.M, Stegeman, R.A, Xing, L, Jerome, K.D. Deposit date: 2009-10-27 Release date: 2009-12-29 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2 Å) Cite: Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition. Bioorg.Med.Chem.Lett., 20, 2010
1YQJ	Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor Descriptor: 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION Authors: Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. Deposit date: 2005-02-01 Release date: 2005-04-26 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase. Bioorg.Med.Chem.Lett., 15, 2005
6ZBO	HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) Descriptor: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... Authors: Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. Deposit date: 2020-06-08 Release date: 2021-04-07 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
6ZBN	HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4) Descriptor: Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... Authors: Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J. Deposit date: 2020-06-08 Release date: 2021-04-07 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
3KER	D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with inhibitor 4-IPP Descriptor: 4-phenylpyrimidine, CHLORIDE ION, D-dopachrome decarboxylase, ... Authors: Zierow, S, Lolis, E. Deposit date: 2009-10-26 Release date: 2010-10-13 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.78 Å) Cite: Targeting distinct tautomerase sites of D-DT and MIF with a single molecule for inhibition of neutrophil lung recruitment. Faseb J., 28, 2014
6YYN	Structure of Cathepsin S in complex with Compound 14 Descriptor: CITRATE ANION, Cathepsin S, SULFATE ION, ... Authors: Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. Deposit date: 2020-05-05 Release date: 2021-05-12 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
1Z1R	HIV-1 protease complexed with Macrocyclic peptidomimetic inhibitor 2 Descriptor: 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE, Pol polyprotein, SULFATE ION Authors: Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. Deposit date: 2005-03-06 Release date: 2005-03-22 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease Biochemistry, 38, 1999
3KDF	X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression Descriptor: 1,2-ETHANEDIOL, Replication protein A 14 kDa subunit, Replication protein A 32 kDa subunit Authors: Burgie, E.S, Bingman, C.A, Phillips Jr, G.N, Fox, B.G, Makino, S.-I, Center for Eukaryotic Structural Genomics (CESG) Deposit date: 2009-10-22 Release date: 2009-12-01 Last modified: 2021-10-13 Method: X-RAY DIFFRACTION (1.975 Å) Cite: X-ray Crystal Structure of the Human Replication Protein A Complex from Wheat Germ Cell Free Expression To be Published

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