PDB: 97138 resultsInfo pagesStatus searchChemie searchBIRD

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1UY2	Binding sub-site dissection of a family 6 carbohydrate-binding module by X-ray crystallography and isothermal titration calorimetry Descriptor: CALCIUM ION, ENDO-1,4-BETA-XYLANASE A, GLYCEROL, ... Authors: Van Bueren, A.L, Boraston, A.B. Deposit date: 2004-03-01 Release date: 2004-06-18 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Binding Sub-Site Dissection of a Carbohydrate-Binding Module Reveals the Contribution of Entropy to Oligosaccharide Recognition at "Non-Primary" Binding Subsites. J.Mol.Biol., 340, 2004
5GIH	Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine Descriptor: COENZYME A, Dopamine N-acetyltransferase, N-(2-phenylethyl)acetamide Authors: Yang, Y.C, Wu, C.Y, Cheng, H.C, Lyu, P.C. Deposit date: 2016-06-23 Release date: 2017-07-05 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.392 Å) Cite: Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Ternary Complex with CoA and Acetyl-phenylethylamine To Be Published
8WXY	Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 Descriptor: 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL Authors: Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. Deposit date: 2023-10-30 Release date: 2024-01-24 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.87 Å) Cite: Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
4EGH	Hsp90-alpha ATPase domain in complex with (4-Hydroxyphenyl)morpholin-4-yl methanone Descriptor: (4-hydroxyphenyl)(morpholin-4-yl)methanone, Heat shock protein HSP 90-alpha, MAGNESIUM ION Authors: Chen, W.J, Wood, S.P. Deposit date: 2012-03-30 Release date: 2012-05-23 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors. J Biomol Screen, 17, 2012
4EGK	Human Hsp90-alpha ATPase domain bound to Radicicol Descriptor: Heat shock protein HSP 90-alpha, RADICICOL Authors: Chen, W.J, Wood, S.P. Deposit date: 2012-03-31 Release date: 2012-05-23 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Fragment screening using capillary electrophoresis (CEfrag) for hit identification of heat shock protein 90 ATPase inhibitors. J Biomol Screen, 17, 2012
1UY1	Binding sub-site dissection of a family 6 carbohydrate-binding module by X-ray crystallography and isothermal titration calorimetry Descriptor: CALCIUM ION, ENDO-1,4-BETA-XYLANASE A, GLYCEROL, ... Authors: Van Bueren, A.L, Boraston, A.B. Deposit date: 2004-03-01 Release date: 2004-06-18 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Binding Sub-Site Dissection of a Carbohydrate-Binding Module Reveals the Contribution of Entropy to Oligosaccharide Recognition at "Non-Primary" Binding Subsites. J.Mol.Biol., 340, 2004
8BU8	Double-motif Single-stranded Paranemic Crossover RNA Triangle (2PXT) Descriptor: RNA (354-MER) Authors: Sampedro, N, Andersen, E.S, McRae, E.K.S. Deposit date: 2022-11-30 Release date: 2024-01-24 Method: ELECTRON MICROSCOPY (6.56 Å) Cite: An RNA Paranemic Crossover Triangle as A 3D Module for Cotranscriptional Nanoassembly. Small, 19, 2023
5FHQ	Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC) Descriptor: 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... Authors: Levy, C. Deposit date: 2015-12-22 Release date: 2016-02-03 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.63 Å) Cite: Effects of Active-Site Modification and Quaternary Structure on the Regioselectivity of Catechol-O-Methyltransferase. Angew.Chem.Int.Ed.Engl., 55, 2016
1P7L	S-Adenosylmethionine synthetase complexed with AMPPNP and Met. Descriptor: (DIPHOSPHONO)AMINOPHOSPHONIC ACID, MAGNESIUM ION, METHIONINE, ... Authors: Takusagawa, F, Komoto, J. Deposit date: 2003-05-02 Release date: 2004-03-02 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Crystal structure of the s-adenosylmethionine synthetase ternary complex: a novel catalytic mechanism of s-adenosylmethionine synthesis from ATP and MET. Biochemistry, 43, 2004
3HA6	Crystal structure of aurora A in complex with TPX2 and compound 10 Descriptor: N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2 Authors: Zhao, B, Clark, M.A. Deposit date: 2009-05-01 Release date: 2009-08-04 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (2.36 Å) Cite: Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
4GOK	The Crystal structure of Arl2GppNHp in complex with UNC119a Descriptor: ADP-ribosylation factor-like protein 2, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... Authors: Ismail, S, Xiang-Chen, Y, Miertzschke, M, Vetter, I, Koerner, C, Wittinghofer, A. Deposit date: 2012-08-20 Release date: 2012-09-19 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structural basis for Arl3-specific release of myristoylated ciliary cargo from UNC119. Embo J., 31, 2012
4LCH	Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-051 complex Descriptor: (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... Authors: Lee, C.-J, Zhou, P. Deposit date: 2013-06-21 Release date: 2013-08-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.596 Å) Cite: Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors. J.Med.Chem., 56, 2013
1XT5	Crystal Structure of VCBP3, domain 1, from Branchiostoma floridae Descriptor: SULFATE ION, variable region-containing chitin-binding protein 3 Authors: Hernandez Prada, J.A, Haire, R.N, Cannon, J.P, Allaire, M, Jakoncic, J, Stojanoff, V, Litman, G.W, Ostrov, D.A. Deposit date: 2004-10-21 Release date: 2005-10-04 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.15 Å) Cite: Ancient evolutionary origin of diversified variable regions demonstrated by crystal structures of an immune-type receptor in amphioxus. Nat.Immunol., 7, 2006
6S9Z	Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ... Authors: Gloeckner, S, Heine, A, Klebe, G. Deposit date: 2019-07-15 Release date: 2020-04-15 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (0.95 Å) Cite: A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
6SAS	Human Carbonic Anhydrase II in complex with fragment. Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... Authors: Gloeckner, S, Heine, A, Klebe, G. Deposit date: 2019-07-17 Release date: 2020-04-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.1 Å) Cite: A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
6SAY	Human Carbonic Anhydrase II in complex with fragment. Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one, Carbonic anhydrase 2, ... Authors: Gloeckner, S, Heine, A, Klebe, G. Deposit date: 2019-07-18 Release date: 2020-04-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (0.95 Å) Cite: A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
6SB7	Human Carbonic Anhydrase II in complex with fragment. Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloranylthiophene-2-sulfonamide, ... Authors: Gloeckner, S, Heine, A, Klebe, G. Deposit date: 2019-07-19 Release date: 2020-04-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.09 Å) Cite: A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
3NDM	Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative Descriptor: (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide, Rho-Associated Protein Kinase (ROCK1) Authors: Li, X. Deposit date: 2010-06-07 Release date: 2010-12-08 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (3.3 Å) Cite: Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 3, aryl substituted pyrrolidines. Bioorg.Med.Chem.Lett., 20, 2010
4LCF	Crystal structure of the Pseudomonas aeruginosa LPXC/LPC-014 complex Descriptor: NITRATE ION, Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... Authors: Lee, C.-J, Zhou, P. Deposit date: 2013-06-21 Release date: 2013-08-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.599 Å) Cite: Synthesis, Structure, and Antibiotic Activity of Aryl-Substituted LpxC Inhibitors. J.Med.Chem., 56, 2013
5GIF	Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Binary Complex with Acetyl-CoA Descriptor: (4S,5S)-1,2-DITHIANE-4,5-DIOL, ACETYL COENZYME *A, Dopamine N-acetyltransferase Authors: Yang, Y.C, Wu, C.Y, Cheng, H.C, Lyu, P.C. Deposit date: 2016-06-23 Release date: 2017-07-05 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystal Structure of Drosophila melanogaster E47D Dopamine N-Acetyltransferase in Binary Complex with Acetyl-CoA To Be Published
4KGT	Backbone Modifications in the Protein GB1 Turns: Aib10, D-Pro47 Descriptor: Streptococcal Protein GB1 Backbone Modified Variant: Aib10, D-Pro47 Authors: Reinert, Z.E, Lengyel, G.A, Horne, W.S. Deposit date: 2013-04-29 Release date: 2013-09-04 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Protein-like Tertiary Folding Behavior from Heterogeneous Backbones. J.Am.Chem.Soc., 135, 2013
3HCK	NMR ensemble of the uncomplexed human HCK SH2 domain, 20 structures Descriptor: HCK SH2 Authors: Zhang, W, Smithgall, T.E, Gmeiner, W.H. Deposit date: 1997-03-31 Release date: 1997-10-15 Last modified: 2024-05-22 Method: SOLUTION NMR Cite: Sequential assignment and secondary structure determination for the Src homology 2 domain of hematopoietic cellular kinase. FEBS Lett., 406, 1997
5IKX	Crystal structure of the alpha-esterase-7 carboxyl esterase (dimer), E3, from Lucilia cuprina Descriptor: Carboxylic ester hydrolase Authors: Jackson, C, Fraser, N. Deposit date: 2016-03-04 Release date: 2016-06-22 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.19 Å) Cite: Evolution of Protein Quaternary Structure in Response to Selective Pressure for Increased Thermostability. J.Mol.Biol., 428, 2016
3NDA	Crystal structure of serpin from tick Ixodes ricinus Descriptor: PENTAETHYLENE GLYCOL, Serpin-2 Authors: Rezacova, P, Kovarova, Z, Chmelar, J, Mares, M. Deposit date: 2010-06-07 Release date: 2010-10-27 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.8 Å) Cite: A tick salivary protein targets cathepsin G and chymase and inhibits host inflammation and platelet aggregation. Blood, 117, 2011
6BPI	Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates Descriptor: 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase SETDB1, MLY-SER-THR-E2G, ... Authors: MADER, P, Mendoza-Sanchez, R, DONG, A, DOBROVETSKY, E, IQBAL, A, CORLESS, V, TEMPEL, W, LIEW, S.K, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D.B, SCHAPIRA, M, VEDADI, M, BROWN, P.J, Santhakumar, V, FRYE, S, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) Deposit date: 2017-11-23 Release date: 2017-12-27 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates to be published

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