4B55
 
 | | Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols | | Descriptor: | 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT | | Authors: | Abuhammad, A, Fullam, E, Lowe, E.D, Staunton, D, Kawamura, A, Westwood, I.M, Bhakta, S, Garner, A.C, Wilson, D.L, Seden, P.T, Davies, S.G, Russell, A.J, Garman, E.F, Sim, E. | | Deposit date: | 2012-08-02 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages.
Plos One, 7, 2012
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3UPB
 | | 1.5 Angstrom Resolution Crystal Structure of Transaldolase from Francisella tularensis in Covalent Complex with Arabinose-5-Phosphate | | Descriptor: | ARABINOSE-5-PHOSPHATE, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | Authors: | Light, S.H, Minasov, G, Shuvalova, L, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-11-17 | | Release date: | 2011-11-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Arabinose 5-phosphate covalently inhibits transaldolase.
J.Struct.Funct.Genom., 15, 2014
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3ZHP
 | | Human MST3 (STK24) in complex with MO25beta | | Descriptor: | CALCIUM-BINDING PROTEIN 39-LIKE, SERINE/THREONINE-PROTEIN KINASE 24, SULFATE ION | | Authors: | Elkins, J.M, Szklarz, M, Krojer, T, Mehellou, Y, Alessi, D.R, Chaikaud, A, von Delft, F, Bountra, C, Edwards, A, Knapp, S. | | Deposit date: | 2012-12-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Insights Into the Activation of Mst3 by Mo25.
Biochem.Biophys.Res.Commun., 431, 2013
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3ZNH
 | | Crimean Congo Hemorrhagic Fever Virus OTU domain in complex with ubiquitin-propargyl. | | Descriptor: | POLYUBIQUITIN-B, UBIQUITIN THIOESTERASE | | Authors: | Ekkebus, R, vanKasteren, S.I, Kulathu, Y, Scholten, A, Berlin, I, deJong, A, Goerdayal, G, Neefjes, J, Heck, A.J.R, Komander, D, Ovaa, H. | | Deposit date: | 2013-02-14 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | On Terminal Alkynes that Can React with Active-Site Cysteine Nucleophiles in Proteases.
J.Am.Chem.Soc., 135, 2013
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3V5Q
 | | Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models | | Descriptor: | 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea, CHLORIDE ION, NT-3 growth factor receptor | | Authors: | Kreusch, A. | | Deposit date: | 2011-12-16 | | Release date: | 2012-02-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2001 Å) | | Cite: | Discovery of GNF-5837, a Selective TRK Inhibitor with Efficacy in Rodent Cancer Tumor Models.
ACS Med Chem Lett, 3, 2012
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3ZHT
 | | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD, first post-decarboxylation intermediate from 2-oxoadipate | | Descriptor: | (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium-2-yl}-5-hydroxypentanoate, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Wagner, T, Barilone, N, Bellinzoni, M, Alzari, P.M. | | Deposit date: | 2012-12-24 | | Release date: | 2013-11-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Dual Conformation of the Post-Decarboxylation Intermediate is Associated with Distinct Enzyme States in Mycobacterial Alpha-Ketoglutarate Decarboxylase (Kgd).
Biochem.J., 457, 2014
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3ZHV
 | | Crystal structure of the SucA domain of Mycobacterium smegmatis KGD, post-decarboxylation intermediate from pyruvate (2-hydroxyethyl-ThDP) | | Descriptor: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Wagner, T, Barilone, N, Bellinzoni, M, Alzari, P.M. | | Deposit date: | 2012-12-24 | | Release date: | 2013-11-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Dual Conformation of the Post-Decarboxylation Intermediate is Associated with Distinct Enzyme States in Mycobacterial Alpha-Ketoglutarate Decarboxylase (Kgd).
Biochem.J., 457, 2014
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3ZL7
 | | BACE2 FYNOMER COMPLEX | | Descriptor: | BETA-SECRETASE 2, FYNOMER 2B-H11 | | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | Deposit date: | 2013-01-28 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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3VGM
 | | Crystal structure of a ROK family glucokinase from Streptomyces griseus in complex with glucose | | Descriptor: | Glucokinase, POTASSIUM ION, ZINC ION, ... | | Authors: | Miyazono, K, Tabei, N, Morita, S, Ohnishi, Y, Horinouchi, S, Tanokura, M. | | Deposit date: | 2011-08-15 | | Release date: | 2011-12-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Substrate recognition mechanism and substrate-dependent conformational changes of an ROK family glucokinase from Streptomyces griseus
J.Bacteriol., 194, 2012
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3VQB
 | | HIV-1 IN core domain in complex with 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid | | Descriptor: | 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3ZK5
 | | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M. | | Deposit date: | 2013-01-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
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3VWA
 | | Crystal structure of Cex1p | | Descriptor: | Cytoplasmic export protein 1 | | Authors: | Nozawa, K, Ishitani, R, Nureki, O. | | Deposit date: | 2012-08-13 | | Release date: | 2013-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of Cex1p reveals the mechanism of tRNA trafficking between nucleus and cytoplasm
Nucleic Acids Res., 41, 2013
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4BLZ
 | | CRYSTAL STRUCTURE OF FUNGAL VERSATILE PEROXIDASE I FROM PLEUROTUS OSTREATUS - CRYSTAL FORM VI | | Descriptor: | CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, VERSATILE PEROXIDASE I | | Authors: | Medrano, F.J, Romero, A. | | Deposit date: | 2013-05-05 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligninolytic Peroxidase Genes in the Oyster Mushroom Genome: Heterologous Expression, Molecular Structure, Catalytic and Stability Properties, and Lignin-Degrading Ability.
Biotechnol.Biofuels, 7, 2014
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3VQ8
 | | HIV-1 IN core domain in complex with (3R)-3,4-dihydro-2H-chromen-3-ylmethanol | | Descriptor: | (3R)-3,4-dihydro-2H-chromen-3-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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4BZ9
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with J1075 | | Descriptor: | 3-chlorobenzothiophene-2-carbohydroxamic acid, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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3VBW
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4C3C
 | | Thaumatin refined against hatrx data for time-point 1 | | Descriptor: | L(+)-TARTARIC ACID, THAUMATIN-1 | | Authors: | Yorke, B.A, Beddard, G.S, Owen, R.L, Pearson, A.R. | | Deposit date: | 2013-08-22 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Time-Resolved Crystallography Using the Hadamard Transform.
Nat.Methods, 11, 2014
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3VVS
 | | Crystal structure of MATE in complex with MaD3S | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Putative uncharacterized protein, macrocyclic peptide | | Authors: | Tanaka, Y, Ishitani, R, Nureki, O. | | Deposit date: | 2012-07-27 | | Release date: | 2013-04-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for the drug extrusion mechanism by a MATE multidrug transporter.
Nature, 496, 2013
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4BW0
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4BZ5
 | | Crystal structure of Schistosoma mansoni HDAC8 | | Descriptor: | HISTONE DEACETYLASE 8, L(+)-TARTARIC ACID, POTASSIUM ION, ... | | Authors: | Marek, M, Romier, C. | | Deposit date: | 2013-07-24 | | Release date: | 2013-08-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.785 Å) | | Cite: | Structural Basis for the Inhibition of Histone Deacetylase 8 (Hdac8), a Key Epigenetic Player in the Blood Fluke Schistosoma Mansoni.
Plos Pathog., 9, 2013
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4CAB
 | | The refined structure of catalase DR1998 from Deinococcus radiodurans at 2.6 A resolution | | Descriptor: | CATALASE, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Borges, P.T, Miranda, C.S, Santos, S.P, Frazao, C, Romao, C.V. | | Deposit date: | 2013-10-08 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.599 Å) | | Cite: | Structure of the Mono-Functional Heme Catalase Dr1998 from Deinococcus Radiodurans
FEBS J., 281, 2014
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3UNK
 | | CDK2 in complex with inhibitor YL5-083 | | Descriptor: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | | Authors: | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | | Deposit date: | 2011-11-15 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
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3UNZ
 | | Aurora A in Complex with RPM1679 | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-11-16 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
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3UOH
 | | Aurora A in complex with RPM1722 | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-11-16 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8002 Å) | | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
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3UOK
 | | Aurora A in complex with YL5-81-1 | | Descriptor: | 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-11-16 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9506 Å) | | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
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