4PYQ
 
 | | Humanized rat apo-COMT in complex with a ureido-benzamidine | | Descriptor: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2014-03-27 | | Release date: | 2014-06-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase.
Acta Crystallogr.,Sect.D, 70, 2014
|
|
3VTU
 | | Crystal structure of human LC3B_2-119 | | Descriptor: | Microtubule-associated proteins 1A/1B light chain 3B, SULFATE ION | | Authors: | Suzuki, H, Kawasaki, M, Kato, R, Wakatsuki, S. | | Deposit date: | 2012-06-08 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for phosphorylation-triggered autophagic clearance of Salmonella
Biochem.J., 454, 2013
|
|
4ZPF
 | |
4ZPG
 | |
5A86
 | | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2015-07-13 | | Release date: | 2015-10-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
J.Med.Chem., 58, 2015
|
|
5BNM
 | | E. coli FabH with Small Molecule Inhibitor 1 | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3, N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide, SULFATE ION, ... | | Authors: | Kazmirski, S.L, McKinney, D.C. | | Deposit date: | 2015-05-26 | | Release date: | 2016-05-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Acs Infect Dis., 2, 2016
|
|
5AX9
 | | Crystal structure of the kinase domain of human TRAF2 and NCK-interacting protein kinase in complex with compund 9 | | Descriptor: | 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile, SULFATE ION, TRAF2 and NCK-interacting protein kinase | | Authors: | Ohbayashi, N, Kukimoto-Niino, M, Yamada, T, Shirouzu, M. | | Deposit date: | 2015-07-21 | | Release date: | 2016-07-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | TNIK inhibition abrogates colorectal cancer stemness
Nat Commun, 7, 2016
|
|
4QEB
 | | Dcps in complex with covalent inhibitor targeting Tyrosine | | Descriptor: | 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid, PHOSPHATE ION, m7GpppX diphosphatase | | Authors: | Liu, S. | | Deposit date: | 2014-05-15 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Human Dcps in complex with covalent inhibitor
To be Published
|
|
4QDV
 | | Dcps in complex with covalent ligand | | Descriptor: | 4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Liu, S. | | Deposit date: | 2014-05-14 | | Release date: | 2015-05-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dcps in complex with covalent ligands targeting Tyrosines
To be Published
|
|
4QEU
 | | Crystal structure of BRD2(BD2) mutant in free form | | Descriptor: | ACETATE ION, Bromodomain-containing protein 2, GLYCEROL | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
|
|
5LFA
 | | Crystal structure of iron-sulfur cluster containing bacterial (6-4) photolyase PhrB - Y424F mutant with impaired DNA repair activity | | Descriptor: | (6-4) photolyase, 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Kwiatkowski, D, Zhang, F, Krauss, N, Lamparter, T, Scheerer, P. | | Deposit date: | 2016-06-30 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structures of Bacterial (6-4) Photolyase Mutants with Impaired DNA Repair Activity.
Photochem. Photobiol., 93, 2017
|
|
6LP7
 | | Crystal structure of human DHODH in complex with inhibitor 0944 | | Descriptor: | 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Chen, Q, Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
|
|
5BRR
 | | Michaelis complex of tPA-S195A:PAI-1 | | Descriptor: | GLYCEROL, Plasminogen activator inhibitor 1, TRIETHYLENE GLYCOL, ... | | Authors: | Gong, L. | | Deposit date: | 2015-06-01 | | Release date: | 2015-09-02 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Crystal Structure of the Michaelis Complex between Tissue-type Plasminogen Activator and Plasminogen Activators Inhibitor-1
J.Biol.Chem., 290, 2015
|
|
5LPX
 | | Crystal structure of PKC phosphorylation-mimicking mutant (S26E) Annexin A2 | | Descriptor: | Annexin A2, CALCIUM ION, GLYCEROL | | Authors: | Ecsedi, P, Gogl, G, Kiss, B, Nyitray, L. | | Deposit date: | 2016-08-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Regulation of the Equilibrium between Closed and Open Conformations of Annexin A2 by N-Terminal Phosphorylation and S100A4-Binding.
Structure, 25, 2017
|
|
1AZ8
 | | BOVINE TRYPSIN COMPLEXED TO BIS-PHENYLAMIDINE INHIBITOR | | Descriptor: | +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE, TRYPSIN | | Authors: | Alexander, R, Smallwood, A. | | Deposit date: | 1997-11-26 | | Release date: | 1999-01-13 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unexpected Binding Mode of a Bis-Phenylamidine Factor Xa Inhibitor Complexed to Bovine Trypsin
To be Published
|
|
5BPE
 | | Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor | | Descriptor: | (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide, EV71 3Cpro | | Authors: | Luqing, S, Yin, Z. | | Deposit date: | 2015-05-28 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease
J.Med.Chem., 58, 2015
|
|
4QB3
 | | Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide | | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | | Deposit date: | 2014-05-06 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression.
Chem.Biol., 21, 2014
|
|
3VFJ
 | | The structure of monodechloro-teicoplanin in complex with its ligand, using MBP as a ligand carrier | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose, 8-METHYLNONANOIC ACID, ... | | Authors: | Economou, N.J, Weeks, S.D, Grasty, K.C, Loll, P.J. | | Deposit date: | 2012-01-09 | | Release date: | 2013-01-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of the complex between teicoplanin and a bacterial cell-wall peptide: use of a carrier-protein approach.
Acta Crystallogr.,Sect.D, 69, 2013
|
|
4QEW
 | | Crystal structure of BRD2(BD2) mutant with ligand ET bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]BUTANOATE) | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
|
|
5LUJ
 | |
5LUK
 | | Structure of a double variant of cutinase 2 from Thermobifida cellulosilytica | | Descriptor: | CHLORIDE ION, Cutinase 2, MAGNESIUM ION | | Authors: | Hromic, A, Lyskowski, A, Gruber, K. | | Deposit date: | 2016-09-09 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Small cause, large effect: Structural characterization of cutinases from Thermobifida cellulosilytica.
Biotechnol. Bioeng., 114, 2017
|
|
5LZ5
 | | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | | Authors: | Woolford, A.J.A, Day, P.J. | | Deposit date: | 2016-09-29 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
|
|
5LYW
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 6-((R)-2-o-Tolyloxymethyl-pyrrolidin-1-yl)-9H-purine | | Descriptor: | 6-[(2~{R})-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7~{H}-purine, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Musil, D, Heinrich, T, Knoechel, T, Lehmann, M. | | Deposit date: | 2016-09-28 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
6LP8
 | | Crystal structure of human DHODH in complex with inhibitor 1243 | | Descriptor: | 3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Chen, Q, Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
|
|
5LZ9
 | | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | | Authors: | Woolford, A, Day, P. | | Deposit date: | 2016-09-29 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
|
|
