4RN1
| Crystal structure of S39D HDAC8 in complex with a largazole analogue. | Descriptor: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | Authors: | Decroos, C, Christianson, D.W. | Deposit date: | 2014-10-22 | Release date: | 2015-04-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8. Biochemistry, 54, 2015
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4LZR
| Crystal Structure of BRD4(1) bound to Colchicine | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | Deposit date: | 2013-08-01 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
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3MYH
| Insights into the Importance of Hydrogen Bonding in the Gamma-Phosphate Binding Pocket of Myosin: Structural and Functional Studies of Ser236 | Descriptor: | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Frye, J.J, Klenchin, V.A, Bagshaw, C.R, Rayment, I. | Deposit date: | 2010-05-10 | Release date: | 2010-05-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Insights into the importance of hydrogen bonding in the gamma-phosphate binding pocket of myosin: structural and functional studies of serine 236 Biochemistry, 49, 2010
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3HCC
| Crystal Structure of hPNMT in Complex With anti-9-amino-5-(trifluromethyl) benzonorbornene and AdoHcy | Descriptor: | (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Drinkwater, N, Martin, J.L, Gee, C.L, Puri, M. | Deposit date: | 2009-05-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity. Biochem.J., 422, 2009
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4MXP
| Structural Basis for PI(4)P-Specific Membrane Recruitment of the Legionella pneumophila Effector DrrA/SidM | Descriptor: | (2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate, Defects in Rab1 recruitment protein A, SODIUM ION | Authors: | Del Campo, C.M, Mishra, A.K, Wang, Y.H, Roy, C.R, Janmey, P.A, Lambright, D.G. | Deposit date: | 2013-09-26 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural Basis for PI(4)P-Specific Membrane Recruitment of the Legionella pneumophila Effector DrrA/SidM. Structure, 22, 2014
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4MY0
| Crystal Structure of GCN5-related N-acetyltransferase from Kribbella flavida | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETYL COENZYME *A, GCN5-related N-acetyltransferase, ... | Authors: | Kim, Y, Mack, J, Endres, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-09-26 | Release date: | 2013-11-06 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.101 Å) | Cite: | Crystal Structure of GCN5-related N-acetyltransferase from Kribbella flavida To be Published
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3GR2
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2XX2
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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3PPR
| Structures of the substrate-binding protein provide insights into the multiple compatible solutes binding specificities of Bacillus subtilis ABC transporter OpuC | Descriptor: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, Glycine betaine/carnitine/choline-binding protein | Authors: | Du, Y, Shi, W.W, He, Y.X, Yang, Y.H, Zhou, C.Z, Chen, Y. | Deposit date: | 2010-11-25 | Release date: | 2011-05-11 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of the substrate-binding protein provide insights into the multiple compatible solute binding specificities of the Bacillus subtilis ABC transporter OpuC Biochem.J., 436, 2011
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3GYN
| Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | Descriptor: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2009-04-04 | Release date: | 2009-12-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 19, 2009
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3GOK
| Binding site mapping of protein ligands | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2 | Authors: | Scheich, C. | Deposit date: | 2009-03-19 | Release date: | 2010-03-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Binding site mapping of protein ligands To be published
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4F1S
| Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-05-07 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold. Bioorg.Med.Chem.Lett., 22, 2012
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3PLQ
| Crystal structure of PKA type I regulatory subunit bound with Rp-8-Br-cAMPS | Descriptor: | (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide, ZINC ION, cAMP-dependent protein kinase type I-alpha regulatory subunit | Authors: | Swaminathan, K. | Deposit date: | 2010-11-15 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cyclic AMP analog blocks kinase activation by stabilizing inactive conformation: Conformational selection highlights a new concept in allosteric inhibitor design To be Published
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4JQC
| Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252 | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Subramanya, H, Rao, K.N, Anirudha, L. | Deposit date: | 2013-03-20 | Release date: | 2014-03-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of E.coli Enoyl Reductase in Complex with NAD and AFN-1252 TO BE PUBLISHED
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3PNG
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S, Poulos, T.L. | Deposit date: | 2010-11-18 | Release date: | 2011-10-05 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem., 54, 2011
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3SLS
| Crystal Structure of human MEK-1 kinase in complex with UCB1353770 and AMPPNP | Descriptor: | 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Meier, C, Ceska, T.A. | Deposit date: | 2011-06-25 | Release date: | 2012-02-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Engineering human MEK-1 for structural studies: A case study of combinatorial domain hunting. J.Struct.Biol., 177, 2012
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3HBP
| The crystal structure of C185S mutant of recombinant sulfite oxidase with bound substrate, sulfite, at the active site | Descriptor: | HYDROXY(DIOXO)MOLYBDENUM, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, SULFITE ION, ... | Authors: | Qiu, J.A. | Deposit date: | 2009-05-04 | Release date: | 2010-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The structures of the C185S and C185A mutants of sulfite oxidase reveal rearrangement of the active site. Biochemistry, 49, 2010
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3N2R
| Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)pyrrolidin-3-yl)methyl)pyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2010-05-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design, synthesis, and biological evaluation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 18, 2010
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3HAC
| The structure of DPP-4 in complex with piperidine fused imidazopyridine 34 | Descriptor: | (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Scapin, G. | Deposit date: | 2009-05-01 | Release date: | 2009-07-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors Bioorg.Med.Chem.Lett., 19, 2009
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3GPE
| Crystal Structure Analysis of PKC (alpha)-C2 domain complexed with Ca2+ and PtdIns(4,5)P2 | Descriptor: | CALCIUM ION, PHOSPHATE ION, Protein kinase C alpha type, ... | Authors: | Ferrer-Orta, C, Querol-Audi, J, Fita, I, Verdaguer, N. | Deposit date: | 2009-03-23 | Release date: | 2009-05-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and mechanistic insights into the association of PKCalpha-C2 domain to PtdIns(4,5)P2. Proc.Natl.Acad.Sci.USA, 106, 2009
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4O3F
| Crystal Structure of mouse PGK1 3PG and terazosin(TZN) ternary complex | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Phosphoglycerate kinase 1, [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone | Authors: | Li, X.L, Finci, I.L, Wang, J.H. | Deposit date: | 2013-12-18 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Terazosin activates Pgk1 and Hsp90 to promote stress resistance. Nat.Chem.Biol., 11, 2015
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3N8S
| Crystal Structure of BlaC-E166A covalently bound with Cefamandole | Descriptor: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Tremblay, L.W, Blanchard, J.S. | Deposit date: | 2010-05-28 | Release date: | 2010-11-24 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of the Michaelis Complex (1.2 A) and the Covalent Acyl Intermediate (2.0 A) of Cefamandole Bound in the Active Sites of the Mycobacterium tuberculosis beta-Lactamase K73A and E166A Mutants. Biochemistry, 49, 2010
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4DZ7
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5AW5
| Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 2.2 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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3SX0
| Crystal structure of Dot1l in complex with a brominated SAH analog | Descriptor: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-14 | Release date: | 2011-07-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Bromo-deaza-SAH: a potent and selective DOT1L inhibitor. Bioorg. Med. Chem., 21, 2013
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