3GCQ
 
 | | Human P38 MAP kinase in complex with RL45 | | Descriptor: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-02-22 | | Release date: | 2009-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors.
J.Am.Chem.Soc., 131, 2009
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3DSK
 | | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase variant (F137L) (At-AOS(F137L), Cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 1.55 A Resolution | | Descriptor: | (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid, Cytochrome P450 74A, chloroplast, ... | | Authors: | Lee, D.S, Nioche, P, Raman, C.S. | | Deposit date: | 2008-07-12 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes
Nature, 455, 2008
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1XKW
 | | Pyochelin outer membrane receptor FptA from Pseudomonas aeruginosa | | Descriptor: | 1,2-ETHANEDIOL, Fe(III)-pyochelin receptor, LAURYL DIMETHYLAMINE-N-OXIDE, ... | | Authors: | Cobessi, D, Celia, H, Pattus, F. | | Deposit date: | 2004-09-30 | | Release date: | 2005-10-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure at high resolution of ferric-pyochelin and its membrane receptor FptA from Pseudomonas aeruginosa
J.Mol.Biol., 352, 2005
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5S1Y
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 | | Descriptor: | 1-(quinolin-3-yl)methanamine, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.091 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S1K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-105873 | | Descriptor: | 1-(2-aminoethyl)pyridin-2(1H)-one, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.076 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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1V3K
 | | Crystal structure of F283Y mutant cyclodextrin glycosyltransferase | | Descriptor: | CALCIUM ION, Cyclomaltodextrin glucanotransferase | | Authors: | Kanai, R, Haga, K, Akiba, T, Yamane, K, Harata, K. | | Deposit date: | 2003-11-03 | | Release date: | 2004-08-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Role of Phe283 in enzymatic reaction of cyclodextrin glycosyltransferase from alkalophilic Bacillus sp.1011: substrate binding and arrangement of the catalytic site
PROTEIN SCI., 13, 2004
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6VFP
 | | Crystal structure of human protocadherin 1 EC1-EC4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Protocadherin-1, ... | | Authors: | Brasch, J, Harrison, O.J, Shapiro, L. | | Deposit date: | 2020-01-06 | | Release date: | 2020-03-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Family-wide Structural and Biophysical Analysis of Binding Interactions among Non-clustered delta-Protocadherins.
Cell Rep, 30, 2020
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7B4E
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R282W mutant bound to DNA and MQ: R282W-DNA-MQ | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, 1,2-ETHANEDIOL, ... | | Authors: | Degtjarik, O, Rozenberg, H, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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7B4N
 | | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human wild-type p53DBD bound to DNA and MQ: wt-DNA-MQ (II) | | Descriptor: | (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one, Cellular tumor antigen p53, ... | | Authors: | Rozenberg, H, Diskin-Posner, Y, Degtjarik, O, Shakked, Z. | | Deposit date: | 2020-12-02 | | Release date: | 2021-12-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Nat Commun, 12, 2021
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5VER
 | | MOUSE KYNURENINE AMINOTRANSFERASE III, RE-REFINEMENT OF THE PDB STRUCTURE 3E2Z | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-29 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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6FZ4
 | | Structure of GluK1 ligand-binding domain in complex with N-(7-fluoro-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)-2-hydroxybenzamide at 1.85 A resolution | | Descriptor: | CHLORIDE ION, GLYCEROL, Glutamate receptor ionotropic, ... | | Authors: | Kastrup, J.S, Frydenvang, K, Mollerud, S. | | Deposit date: | 2018-03-14 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | N1-Substituted Quinoxaline-2,3-diones as Kainate Receptor Antagonists: X-ray Crystallography, Structure-Affinity Relationships, and in Vitro Pharmacology.
Acs Chem Neurosci, 10, 2019
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5FJL
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7YAA
 | | Crystal structure analysis of cp3 bound BCLxl | | Descriptor: | Bcl-2-like protein 1, GLYCEROL, N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide, ... | | Authors: | Li, F.W, Liu, C, Wu, C.L, Wu, D.L. | | Deposit date: | 2022-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Cyclic peptides discriminate BCL-2 and its clinical mutants from BCL-X L by engaging a single-residue discrepancy.
Nat Commun, 15, 2024
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7Y8D
 | | Crystal structure of cp1 bound BCLxl | | Descriptor: | (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid, Bcl-2-like protein 1, cp1 peptide | | Authors: | Li, F.W, Liu, C, Wu, C.L, Wu, D.L. | | Deposit date: | 2022-06-23 | | Release date: | 2023-11-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cyclic peptides discriminate BCL-2 and its clinical mutants from BCL-X L by engaging a single-residue discrepancy.
Nat Commun, 15, 2024
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5VFM
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7YA5
 | | Crystal structure analysis of cp1 bound BCL2/G101V | | Descriptor: | (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid, Apoptosis regulator Bcl-2, cp1 peptide | | Authors: | Li, F.W, Liu, C, Wu, C.L, Wu, D.L. | | Deposit date: | 2022-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cyclic peptides discriminate BCL-2 and its clinical mutants from BCL-X L by engaging a single-residue discrepancy.
Nat Commun, 15, 2024
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5A1I
 | | The structure of Human MAT2A in complex with SAM, Adenosine, Methionine and PPNP. | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, ADENOSINE, ... | | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | | Deposit date: | 2015-04-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Crystallography Captures Catalytic Steps in Human Methionine Adenosyltransferase Enzymes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8BDF
 | | Tubulin-taxane-2a complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Prota, A.E, Lucena-Agell, D, Ma, Y, Estevez-Gallego, J, Li, S, Bargsten, K, Altmann, K.H, Gaillard, N, Kamimura, S, Muehlethaler, T, Gago, F, Oliva, M.A, Steinmetz, M.O, Fang, W.S, Diaz, J.F. | | Deposit date: | 2022-10-19 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insight into the stabilization of microtubules by taxanes.
Elife, 12, 2023
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6VEO
 | | ATAD2B bromodomain in complex with 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione (compound 38) | | Descriptor: | 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione, ATPase family AAA domain-containing protein 2B, SULFATE ION | | Authors: | Glass, K.C. | | Deposit date: | 2020-01-02 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain.
J.Med.Chem., 63, 2020
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4PV7
 | | Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor | | Descriptor: | 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine, Dipeptidyl peptidase 4 soluble form | | Authors: | Xiao, P, Guo, R, Huang, S, Cui, H, Ye, S, Zhang, Z. | | Deposit date: | 2014-03-15 | | Release date: | 2015-03-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Discovery of dipeptidyl peptidase IV (DPP4) inhibitors based on a novel indole scaffold
Chin.Chem.Lett., 25, 2014
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5AG7
 | | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND | | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | | Authors: | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | | Deposit date: | 2015-01-29 | | Release date: | 2015-10-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
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4P8J
 | | Structure of ribB | | Descriptor: | 3,4-dihydroxy-2-butanone 4-phosphate synthase, GLYCEROL | | Authors: | Islam, Z, Kumar, A, Singh, S, Salmon, L, Karthikeyan, S. | | Deposit date: | 2014-03-31 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural Basis for Competitive Inhibition of 3,4-Dihydroxy-2-butanone-4-phosphate Synthase from Vibrio cholerae.
J.Biol.Chem., 290, 2015
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2ATZ
 | | Crystal structure of protein HP0184 from Helicobacter pylori | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, H. pylori predicted coding region HP0184 | | Authors: | Chang, C, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-08-26 | | Release date: | 2005-10-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of protein HP0184 from Helicobacter pylori
To be Published
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8B8H
 | | Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with DCS | | Descriptor: | (~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium, 1,2-ETHANEDIOL, Alanine racemase, ... | | Authors: | de Chiara, C, Prosser, G, Ogrodowicz, R.W, de Carvalho, L.P.S. | | Deposit date: | 2022-10-04 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure of the d-Cycloserine-Resistant Variant D322N of Alanine Racemase from Mycobacterium tuberculosis .
Acs Bio Med Chem Au, 3, 2023
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6I7Y
 | | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-11-19 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with RT56
To Be Published
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