3ZZM
 
 | | Crystal structure of Mycobacterium tuberculosis PurH with a novel bound nucleotide CFAIR, at 2.2 A resolution. | | Descriptor: | 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH, GLYCEROL, ... | | Authors: | Le Nours, J, Bulloch, E.M.M, Zhang, Z, Greenwood, D.R, Middleditch, M.J, Dickson, J.M.J, Baker, E.N. | | Deposit date: | 2011-09-02 | | Release date: | 2011-09-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analyses of a Purine Biosynthetic Enzyme from Mycobacterium Tuberculosis Reveal a Novel Bound Nucleotide.
J.Biol.Chem., 286, 2011
|
|
4DUQ
 | |
2W1Q
 | |
4J5B
 | | Human Cyclophilin D Complexed with an Inhibitor | | Descriptor: | 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | | Deposit date: | 2013-02-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
|
|
6HV4
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with ONX 0914 | | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-10 | | Release date: | 2019-01-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
|
|
5L5F
 | |
5L5Z
 | |
4GB1
 | | Synthesis and Evaluation of Novel 3-C-alkylated-Neu5Ac2en Derivatives as Probes of Influenza Virus Sialidase 150-loop flexibility | | Descriptor: | 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid, CALCIUM ION, Neuraminidase | | Authors: | Kerry, P.S, Rudrawar, S, Rameix-Welti, M.-A, Maggioni, A, Dyason, J.C, Rose, F.J, van der Werf, S, Thomson, R.J, Naffakh, N, Russell, R.J.M, von Itzstein, M. | | Deposit date: | 2012-07-26 | | Release date: | 2012-09-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Synthesis and evaluation of novel 3-C-alkylated-Neu5Ac2en derivatives as probes of influenza virus sialidase 150-loop flexibility.
Org.Biomol.Chem., 10, 2012
|
|
3KU5
 | | Crystal structure of a H2N2 influenza virus hemagglutinin, human like | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, R, Wilson, I.A. | | Deposit date: | 2009-11-26 | | Release date: | 2010-01-19 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure, receptor binding, and antigenicity of influenza virus hemagglutinins from the 1957 H2N2 pandemic.
J.Virol., 84, 2010
|
|
5A24
 | | Crystal structure of Dionain-1, the major endopeptidase in the Venus flytrap digestive juice | | Descriptor: | DIONAIN-1, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, PHOSPHATE ION | | Authors: | Risor, M.W, Thomsen, L.R, Sanggaard, K.W, Nielsen, T.A, Thogersen, I.B, Lukassen, M.V, Rossen, L, Garcia-Ferrer, I, Guevara, T, Meinjohanns, E, Nielsen, N.C, Gomis-Ruth, F.X, Enghild, J.J. | | Deposit date: | 2015-05-12 | | Release date: | 2015-12-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Enzymatic and Structural Characterization of the Major Endopeptidase in the Venus Flytrap Digestion Fluid.
J.Biol.Chem., 291, 2016
|
|
3FV8
 | | JNK3 bound to piperazine amide inhibitor, SR2774. | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide, Mitogen-activated protein kinase 10 | | Authors: | Habel, J.E. | | Deposit date: | 2009-01-15 | | Release date: | 2009-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
5VAY
 | |
7D5B
 | | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 2, CHLORIDE ION, ... | | Authors: | Fujimoto, K, Yoshida, S, Tadano, G, Asada, N, Fuchino, K, Suzuki, S, Matsuoka, E, Yamamoto, T, Yamamoto, S, Ando, S, Kanegawa, N, Tonomura, Y, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | Deposit date: | 2020-09-25 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2.
J.Med.Chem., 64, 2021
|
|
4FTD
 | |
6LSP
 | |
3C7Q
 | | Structure of VEGFR2 kinase domain in complex with BIBF1120 | | Descriptor: | SULFATE ION, Vascular endothelial growth factor receptor 2, methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate | | Authors: | Hilberg, F, Roth, G.J, Krssak, M, Kautschitsch, S, Sommergruber, W, Tontsch-Grunt, U, Garin-Chesa, P, Bader, G, Zoephel, A, Quant, J, Heckel, A, Rettig, W.J. | | Deposit date: | 2008-02-08 | | Release date: | 2008-12-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | BIBF 1120: triple angiokinase inhibitor with sustained receptor blockade and good antitumor efficacy.
Cancer Res., 68, 2008
|
|
4JN9
 | | Crystal structure of the DepH | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DepH, ... | | Authors: | Li, J, Wang, C, Zhang, Z.M, Zhou, J.H, Cheng, E. | | Deposit date: | 2013-03-14 | | Release date: | 2014-04-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structural basis of an NADP+-independent dithiol oxidase in FK228 biosynthesis.
Sci Rep, 4, 2014
|
|
4APL
 | |
4O17
 | | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
|
|
2XKE
 | | Structure of Nek2 bound to Aminipyrazine Compound 5 | | Descriptor: | 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | | Authors: | Mas-Droux, C, Bayliss, R. | | Deposit date: | 2010-07-07 | | Release date: | 2010-11-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
|
|
5LRB
 | | Plastidial phosphorylase from Barley in complex with acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-1,4 glucan phosphorylase, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Cuesta-Seijo, J.A, Ruzanski, C, Kruzewicz, K, Palcic, M.M. | | Deposit date: | 2016-08-18 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Functional and structural characterization of plastidic starch phosphorylase during barley endosperm development.
PLoS ONE, 12, 2017
|
|
4I04
 | | Structure of zymogen of cathepsin B1 from Schistosoma mansoni | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin B-like peptidase (C01 family) | | Authors: | Rezacova, P, Jilkova, A, Brynda, J, Horn, M, Mares, M. | | Deposit date: | 2012-11-16 | | Release date: | 2014-02-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Activation route of the Schistosoma mansoni cathepsin B1 drug target: structural map with a glycosaminoglycan switch
Structure, 22, 2014
|
|
5F91
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide) | | Descriptor: | CHLORIDE ION, FORMIC ACID, Fumarate hydratase class II, ... | | Authors: | Kasbekar, M, Fischer, G, Mott, B.T, Yasgar, A, Hyvonen, M, Boshoff, H.I, Abell, C, Barry, C.E, Thomas, C.J. | | Deposit date: | 2015-12-09 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
1UZF
 | | Complex of the anti-hypertensive drug captopril an the human testicular angiotensin I-converting enzyme | | Descriptor: | 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN CONVERTING ENZYME, ... | | Authors: | Natesh, R, Schwager, S.L.U, Evans, H.R, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2004-03-11 | | Release date: | 2004-07-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Details on the Binding of Antihypertensive Drugs Captopril and Enalaprilat to Human Testicular Angiotensin I-Converting Enzyme
Biochemistry, 43, 2004
|
|
1Y65
 | |
