4WWN
 
 | | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | | Descriptor: | N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4X24
 | | Crystal structure of Vibrio cholerae 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-DADMe-Immucillin-A | | Descriptor: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL, 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase, TRIETHYLENE GLYCOL | | Authors: | Cameron, S.A, Thomas, K, Almo, S.C, Schramm, V.L. | | Deposit date: | 2014-11-25 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Active site and remote contributions to catalysis in methylthioadenosine nucleosidases.
Biochemistry, 54, 2015
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1B0E
 | | CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146 | | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, CALCIUM ION, PROTEIN (ELASTASE) | | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | | Deposit date: | 1998-11-09 | | Release date: | 1998-11-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones.
J.Med.Chem., 41, 1998
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6CQI
 | | 2.42A Crystal structure of Mycobacterium tuberculosis Topoisomerase I in complex with an oligonucleotide MTS2-11 | | Descriptor: | ACETATE ION, DNA (5'-D(P*TP*TP*CP*CP*GP*CP*TP*TP*GP*A)-3'), DNA topoisomerase 1, ... | | Authors: | Cao, N, Thirunavukkarasu, A, Tan, K, Tse-Dinh, Y.-C. | | Deposit date: | 2018-03-15 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Investigating mycobacterial topoisomerase I mechanism from the analysis of metal and DNA substrate interactions at the active site.
Nucleic Acids Res., 46, 2018
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4WX4
 | | Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | | Deposit date: | 2014-11-13 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-28 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
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6ESA
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-10-19 | | Release date: | 2018-10-31 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.307 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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5I6U
 | | The crystal structure of PI3Kdelta with compound 32 | | Descriptor: | 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2016-02-16 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.842 Å) | | Cite: | The crystal structure of PI3Kdelta with compound 32
To Be Published
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5LTP
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1AZ3
 | | ECORV ENDONUCLEASE, UNLIGANDED, FORM B | | Descriptor: | ECORV ENDONUCLEASE | | Authors: | Perona, J, Martin, A. | | Deposit date: | 1997-11-24 | | Release date: | 1998-05-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational transitions and structural deformability of EcoRV endonuclease revealed by crystallographic analysis.
J.Mol.Biol., 273, 1997
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5E43
 | | Crystal Structure of Beta-lactamase Sros_5706 from Streptosporangium roseum | | Descriptor: | ACETATE ION, Beta-lactamase, NITRATE ION | | Authors: | Kim, Y, Hatzos-Skintges, C, Endres, M, Babnigg, G, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-10-05 | | Release date: | 2015-10-14 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.7095 Å) | | Cite: | Crystal Structure of Beta-lactamase Sros_5706 from Streptosporangium roseum
To Be Published
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6T4Y
 | | ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand MRL871 | | Descriptor: | 25-HYDROXYCHOLESTEROL, 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, ... | | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7KGR
 | | Crystal Structure of HLA-A*0201in complex with SARS-CoV-2 N159-167 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Nucleoprotein | | Authors: | Szeto, C, Chatzileontiadou, D.S.M, Riboldi-Tunnicliffe, A, Gras, S. | | Deposit date: | 2020-10-18 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The presentation of SARS-CoV-2 peptides by the common HLA-A * 02:01 molecule.
Iscience, 24, 2021
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5IMD
 | | Xanthomonas campestris Peroxiredoxin Q - Structure F4 | | Descriptor: | Bacterioferritin comigratory protein, FORMIC ACID, OXYGEN ATOM, ... | | Authors: | Perkins, A, Parsonage, D, Nelson, K.J, Poole, L.B, Karplus, A. | | Deposit date: | 2016-03-06 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Peroxiredoxin Catalysis at Atomic Resolution.
Structure, 24, 2016
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5E5H
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7YXP
 | | Crystal structure of WT AncGR2-LBD WT bound to dexamethasone and SHP coregulator fragment | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Ancestral Glucocorticoid Receptor2, DEXAMETHASONE, ... | | Authors: | Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | | Deposit date: | 2022-02-16 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.36 Å) | | Cite: | The multivalency of the glucocorticoid receptor ligand-binding domain explains its manifold physiological activities.
Nucleic Acids Res., 50, 2022
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7KZO
 | | Outer dynein arm docking complex bound to doublet microtubules from C. reinhardtii | | Descriptor: | Dynein gamma chain, flagellar outer arm, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Walton, T, Wu, H, Brown, A.B. | | Deposit date: | 2020-12-10 | | Release date: | 2021-01-20 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of a microtubule-bound axonemal dynein.
Nat Commun, 12, 2021
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7KHN
 | | NicA2 variant N462Y/W427Y in complex with (S)-nicotine | | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, Amine oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Tararina, M.A, Allen, K.N. | | Deposit date: | 2020-10-21 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Fast Kinetics Reveals Rate-Limiting Oxidation and the Role of the Aromatic Cage in the Mechanism of the Nicotine-Degrading Enzyme NicA2.
Biochemistry, 60, 2021
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2XGY
 | | Complex of Rabbit Endogenous Lentivirus (RELIK)Capsid with Cyclophilin A | | Descriptor: | GLYCEROL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE A, RELIK CAPSID N-TERMINAL DOMAIN | | Authors: | Goldstone, D.C, Robertson, L.E, Haire, L.F, Stoye, J.P, Taylor, I.A. | | Deposit date: | 2010-06-08 | | Release date: | 2010-09-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Functional Analysis of Prehistoric Lentiviruses Uncovers an Ancient Molecular Interface.
Cell Host Microbe, 8, 2010
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6MO4
 | | Co-Crystal structure of P. aeruginosa LpxC-50067 complex | | Descriptor: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
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4Z7Q
 | | Integrin alphaIIbbeta3 in complex with AGDV-NH2 peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Lin, F.-Y, Zhu, J, Springer, T.A. | | Deposit date: | 2015-04-07 | | Release date: | 2015-12-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
J.Biol.Chem., 291, 2016
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6MOD
 | | Co-Crystal structure of P. aeruginosa LpxC-50432 complex | | Descriptor: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
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7YXR
 | | Crystal structure of mutant AncGR2-LBD (Y545A) bound to dexamethasone and SHP coregulator fragment | | Descriptor: | Ancestral Glucocorticoid Receptor2, DEXAMETHASONE, FORMIC ACID, ... | | Authors: | Jimenez-Panizo, A, Estebanez-Perpina, E, Fuentes-Prior, P. | | Deposit date: | 2022-02-16 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The multivalency of the glucocorticoid receptor ligand-binding domain explains its manifold physiological activities.
Nucleic Acids Res., 50, 2022
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6TJE
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4ZBR
 | | Crystal Structure of Equine Serum Albumin in complex with Diclofenac and Naproxen | | Descriptor: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, (2S)-2-hydroxybutanedioic acid, 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, ... | | Authors: | Sekula, B, Bujacz, A, Bujacz, G. | | Deposit date: | 2015-04-15 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Insights into the Competitive Binding of Diclofenac and Naproxen by Equine Serum Albumin.
J.Med.Chem., 59, 2016
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5INT
 | | Crystal structure of the C-terminal Domain of Coenzyme A biosynthesis bifunctional protein CoaBC | | Descriptor: | Phosphopantothenate--cysteine ligase | | Authors: | Nocek, B, Zhou, M, Grimshaw, S, Kim, Y, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-03-07 | | Release date: | 2016-04-06 | | Last modified: | 2018-09-19 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of the C-terminal Domain of Coenzyme A biosynthesis bifunctional protein CoaBC
To Be Published
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