PDB: 19129 resultsInfo pagesStatus searchChemie searchBIRD

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4HXR	Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE inhibitor Descriptor: Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide Authors: Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. Deposit date: 2012-11-12 Release date: 2013-04-03 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
4IA0	Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors Descriptor: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... Authors: Ren, J, Chen, T, Xu, Y. Deposit date: 2012-12-05 Release date: 2014-01-01 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5. Bioorg.Med.Chem.Lett., 23, 2013
4HXS	Brd4 Bromodomain 1 complex with N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE inhibitor Descriptor: Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide Authors: Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. Deposit date: 2012-11-12 Release date: 2013-04-03 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.43 Å) Cite: Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
4HZ8	Crystal structure of BglB with natural substrate Descriptor: Beta-glucosidase, beta-D-glucopyranose Authors: Hwang, K.Y, Nam, K.H. Deposit date: 2012-11-14 Release date: 2012-12-19 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.14 Å) Cite: Structural insights into the substrate recognition properties of beta-glucosidase. Biochem.Biophys.Res.Commun., 391, 2010
4HZK	Crystal structure of free CRM1 (crystal form 2) Descriptor: CRM1 Nuclear transport receptor Authors: Monecke, T, Neumann, P, Dickmanns, A, Ficner, R. Deposit date: 2012-11-15 Release date: 2013-01-23 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Structural basis for cooperativity of CRM1 export complex formation. Proc.Natl.Acad.Sci.USA, 110, 2013
4IIT	The Phenylacetyl-CoA monooxygenase PaaABC subcomplex with phenylacetyl-CoA Descriptor: Phenylacetate-CoA oxygenase subunit PaaA, Phenylacetate-CoA oxygenase subunit PaaB, Phenylacetate-CoA oxygenase subunit PaaC, ... Authors: Cygler, M, Grishin, A.M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) Deposit date: 2012-12-20 Release date: 2013-11-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (4.3 Å) Cite: Family of phenylacetyl-CoA monooxygenases differs in subunit organization from other monooxygenases. J.Struct.Biol., 184, 2013
4IJ2	Human methemoglobin in complex with the second and third NEAT domains of IsdH from Staphylococcus aureus Descriptor: Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein H, ... Authors: Dickson, C.F, Jacques, D.A, Guss, J.M, Gell, D.A. Deposit date: 2012-12-21 Release date: 2013-12-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (4.24 Å) Cite: Structure of the Hemoglobin-IsdH Complex Reveals the Molecular Basis of Iron Capture by Staphylococcus aureus J.Biol.Chem., 289, 2014
4J1M	Crystal structure of Staphylococcal nuclease variant Delta+PHS R105E at cryogenic temperature Descriptor: CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease Authors: Bell-Upp, P.C, Schlessman, J.L, Garcia-Moreno E, B. Deposit date: 2013-02-01 Release date: 2013-02-20 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Crystal structure of Staphylococcal nuclease variant Delta+PHS R105E at cryogenic temperature To be Published
4IRR	Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Thymidylate synthase Authors: Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. Deposit date: 2013-01-15 Release date: 2014-01-29 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.48 Å) Cite: Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP To be Published
4IZT	The E41Q mutant of the amidase from Nesterenkonia sp. AN1 showing covalent addition of the acetamide moiety of fluoroacetamide at the active site cysteine Descriptor: 2-fluoroacetamide, ACETAMIDE, Amidase Authors: Kimani, S.W, Sewell, B.T. Deposit date: 2013-01-30 Release date: 2014-02-12 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Covalent modifications of the active site cysteine occur as a result of mutating the glutamate of the catalytic triad in the amidase from Nesterenkonia sp. To be Published
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
4IZU	The E41Q mutant of the amidase from Nesterenkonia sp. AN1 showing the result of Michael addition of acrylamide at the active site cysteine Descriptor: Amidase, PROPIONAMIDE, prop-2-enamide Authors: Kimani, S.W, Sewell, B.T. Deposit date: 2013-01-30 Release date: 2014-02-12 Last modified: 2014-02-19 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Covalent modifications of the active site cysteine occur as a result of mutating the glutamate of the catalytic triad in the amidase from Nesterenkonia sp. To be Published
4ITC	Crystal Structure Analysis of the K1 Cleaved Adhesin domain of Lys-gingipain (Kgp) from Porphyromonas gingivalis W83 Descriptor: CALCIUM ION, GLYCEROL, GUANIDINE, ... Authors: Ganuelas, L.A, Li, N, Hunter, N, Collyer, C.A. Deposit date: 2013-01-18 Release date: 2013-09-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.55 Å) Cite: The lysine gingipain adhesin domains from Porphyromonas gingivalis interact with erythrocytes and albumin: Structures correlate to function. Eur J Microbiol Immunol (Bp), 3, 2013
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
4IZS	The C145A mutant of the amidase from Nesterenkonia sp. AN1 in complex with butyramide Descriptor: Amidase, BUTYRAMIDE, DI(HYDROXYETHYL)ETHER Authors: Kimani, S.W, Sewell, B.T. Deposit date: 2013-01-30 Release date: 2014-02-12 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.44 Å) Cite: Covalent modifications of the active site cysteine occur as a result of mutating the glutamate of the catalytic triad in the amidase from Nesterenkonia sp. To be Published
4IUN	Crystal structure of Staphylococcal nuclease variant Delta+PHS R126E at cryogenic temperature Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, PHOSPHATE ION, ... Authors: Bell-Upp, P.C, Schlessman, J.L, Garcia-Moreno E, B. Deposit date: 2013-01-21 Release date: 2013-02-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal structure of Staphylococcal nuclease variant Delta+PHS R126E at cryogenic temperature To be Published
4IQB	High Resolution Crystal Structure of C.elegans Thymidylate Synthase Descriptor: SULFATE ION, Thymidylate synthase Authors: Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. Deposit date: 2013-01-11 Release date: 2014-01-22 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS. J. Mol. Graph. Model., 77, 2017
4JDD	14-3-3 protein interaction with Estrogen Receptor Alpha provides a novel drug target interface Descriptor: 14-3-3 protein sigma, Estrogen receptor Peptide, FUSICOCCIN Authors: Bier, D, Ottmann, C. Deposit date: 2013-02-25 Release date: 2013-05-15 Last modified: 2017-06-07 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Interaction of 14-3-3 proteins with the estrogen receptor alpha F domain provides a drug target interface. Proc. Natl. Acad. Sci. U.S.A., 110, 2013
4JFD	Preservation of peptide specificity during TCR-MHC contact dominated affinity enhancement of a melanoma-specific TCR Descriptor: Beta-2-microglobulin, HLA class I histocompatibility antigen, A-2 alpha chain, ... Authors: Rizkallah, P.J, Cole, D.K, Madura, F, Sewell, A.K. Deposit date: 2013-02-28 Release date: 2013-05-29 Last modified: 2013-07-17 Method: X-RAY DIFFRACTION (2.46 Å) Cite: T-cell receptor specificity maintained by altered thermodynamics. J.Biol.Chem., 288, 2013
4J76	Crystal Structure of a parasite tRNA synthetase, ligand-free Descriptor: GLYCEROL, Tryptophanyl-tRNA synthetase Authors: Koh, C.Y, Kim, J.E, Verlinde, C.L.M.J, Hol, W.G.J. Deposit date: 2013-02-12 Release date: 2013-05-22 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.34 Å) Cite: Crystal structures of Plasmodium falciparum cytosolic tryptophanyl-tRNA synthetase and its potential as a target for structure-guided drug design. Mol.Biochem.Parasitol., 189, 2013
4J6H	Crystal structure of Staphylococcal nuclease variant Delta+PHS H121Q at cryogenic temperature Descriptor: CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease Authors: Bell-Upp, P.C, Schlessman, J.L, Garcia-Moreno E, B. Deposit date: 2013-02-11 Release date: 2013-03-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal structure of Staphylococcal nuclease variant Delta+PHS H121Q at cryogenic temperature TO BE PUBLISHED
4JQ9	Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex Descriptor: CHLORIDE ION, Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... Authors: Tietzel, M, Neumann, P, Meyer, D, Ficner, R, Tittmann, K. Deposit date: 2013-03-20 Release date: 2014-04-02 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Dihydrolipoyl dehydrogenase of Escherichia coli pyruvate dehydrogenase complex TO BE PUBLISHED
4JJR	A P21 crystal form of mammalian casein kinase 1 delta Descriptor: Casein kinase I isoform delta Authors: Zeringo, N.A, Bellizzi, J.J. Deposit date: 2013-03-08 Release date: 2013-06-12 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.4078 Å) Cite: A monoclinic crystal form of casein kinase 1 delta Acta Crystallogr.,Sect.F, 69, 2013
4H9V	Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C with Zn2+ Descriptor: FE (III) ION, HYDROXIDE ION, Phosphotriesterase, ... Authors: Xue, B, Chow, J.Y, Yew, W.S, Robinson, R.C. Deposit date: 2012-09-25 Release date: 2012-11-07 Last modified: 2013-05-22 Method: X-RAY DIFFRACTION (1.971 Å) Cite: Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase. Biochemistry, 52, 2013
4HBY	Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand Descriptor: 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 Authors: Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) Deposit date: 2012-09-28 Release date: 2012-10-31 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012

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