7FHT
 
 | | Crystal structure of DYRK1A in complex with RD0448 | | Descriptor: | (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T. | | Deposit date: | 2021-07-30 | | Release date: | 2022-03-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A.
Eur.J.Med.Chem., 227, 2022
|
|
2RJ8
 | |
4POJ
 | | Crystal structure of human Retinoid X Receptor alpha-ligand binding domain complex with 7-methyl UAB30 and the coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Smith, C.D, Muccio, D.D. | | Deposit date: | 2014-02-25 | | Release date: | 2014-06-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Methyl substitution of a rexinoid agonist improves potency and reveals site of lipid toxicity.
J.Med.Chem., 57, 2014
|
|
6T0I
 | | The wild type glucuronoyl esterase OtCE15A from Opitutus terrae in complex with the aldotetrauronic acid XUX | | Descriptor: | 1,2-ETHANEDIOL, 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-[beta-D-xylopyranose-(1-4)]beta-D-xylopyranose-(1-4)-beta-D-xylopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mazurkewich, S, Navarro Poulsen, J.C, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2019-10-03 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structural and biochemical studies of the glucuronoyl esteraseOtCE15A illuminate its interaction with lignocellulosic components.
J.Biol.Chem., 294, 2019
|
|
3HQW
 | | Discovery of novel inhibitors of PDE10A | | Descriptor: | 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2009-06-08 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009
|
|
2N2S
 | |
6SXT
 | | GH54 a-l-arabinofuranosidase soaked with aziridine inhibitor | | 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: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | | Deposit date: | 2019-09-26 | | Release date: | 2020-02-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.466 Å) | | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
|
|
4GQJ
 | | Complex of a binuclear Ruthenium compound D,D-([mu-(11,11')-bi(dppz)-(1,10-phenanthroline)4-Ru2]4+) bound to d(CGTACG) | | Descriptor: | (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3') | | Authors: | Boer, D.R, Coll, M. | | Deposit date: | 2012-08-23 | | Release date: | 2014-03-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.951 Å) | | Cite: | Thread Insertion of a Bis(dipyridophenazine) Diruthenium Complex into the DNA Double Helix by the Extrusion of AT Base Pairs and Cross-Linking of DNA Duplexes.
Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
4P58
 | | Crystal structure of mouse comt bound to an inhibitor | | Descriptor: | 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole, Catechol O-methyltransferase | | Authors: | Lanier, M. | | Deposit date: | 2014-03-15 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).
J.Med.Chem., 57, 2014
|
|
4P5Q
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-19 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
|
|
5JSW
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | Descriptor: | 1,2-ETHANEDIOL, 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name), CHLORIDE ION, ... | | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT
To be Published
|
|
7HCE
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000002 | | Descriptor: | 1-[(1R,6S,8R)-8lambda~4~-thia-7,9-diazatetracyclo[4.3.0.0~1,8~.0~6,8~]nona-2,4-diene-2-sulfonyl]-L-proline, DIMETHYL SULFOXIDE, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2024-08-15 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
|
|
2RJ1
 | |
3NCI
 | | RB69 DNA Polymerase Ternary Complex with dCTP Opposite dG at 1.8 angstrom resolution | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*CP*GP*GP*AP*CP*TP*GP*CP*TP*TP*AP*(DOC))-3'), ... | | Authors: | Wang, M, Blaha, G, Steitz, T.A, Konigsberg, W.H, Wang, J. | | Deposit date: | 2010-06-04 | | Release date: | 2011-02-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Insights into base selectivity from the 1.8 A resolution structure of an RB69 DNA polymerase ternary complex.
Biochemistry, 50, 2011
|
|
5AGT
 | | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | | Descriptor: | 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, GLYCEROL, LEUCINE--TRNA LIGASE, ... | | Authors: | Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J. | | Deposit date: | 2015-02-03 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
|
|
1LH0
 | | Crystal Structure of Salmonella typhimurium OMP Synthase in Complex with MGPRPP and Orotate | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, MAGNESIUM ION, OMP synthase, ... | | Authors: | Fedorov, A.A, Panneerselvam, K, Shi, W, Grubmeyer, C, Almo, S.C. | | Deposit date: | 2002-04-16 | | Release date: | 2002-05-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Salmonella typhimurium OMP Synthase in a Complete Substrate Complex.
Biochemistry, 51, 2012
|
|
4P4C
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
|
|
7HCX
 | |
6F4V
 | |
1AY7
 | | RIBONUCLEASE SA COMPLEX WITH BARSTAR | | Descriptor: | BARSTAR, GUANYL-SPECIFIC RIBONUCLEASE SA | | Authors: | Sevcik, J, Urbanikova, L, Dauter, Z, Wilson, K.S. | | Deposit date: | 1997-11-14 | | Release date: | 1999-03-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Recognition of RNase Sa by the inhibitor barstar: structure of the complex at 1.7 A resolution.
Acta Crystallogr.,Sect.D, 54, 1998
|
|
4AMF
 | | Pseudomonas fluorescens PhoX in complex with the substrate analogue AppCp | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Yong, S.C, Roversi, P, Lillington, J.E.D, Zeldin, O.B, Garman, E.F, Lea, S.M, Berks, B.C. | | Deposit date: | 2012-03-09 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | A Complex Iron-Calcium Cofactor Catalyzing Phosphotransfer Chemistry
Science, 345, 2014
|
|
6BDH
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
|
|
4ONV
 | | Crystal structure of YagE, a KDG aldolase protein in complex with 2-Keto-3-deoxy gluconate | | Descriptor: | 1,2-ETHANEDIOL, 2-KETO-3-DEOXYGLUCONATE, GLYCEROL, ... | | Authors: | Manoj Kumar, P, Bhaskar, V, Manicka, S, Krishnaswamy, S. | | Deposit date: | 2014-01-29 | | Release date: | 2015-01-14 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Crystal structure of YagE, a KDG aldolase protein in complex with 2-Keto-3-deoxy gluconate
To be Published
|
|
9D77
 | | Crystal form of Netrin-1 mimics nanotubes | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Meier, M, Krahn, N.J, McDougall, M.D, Rafiei, F, Koch, M, Stetefeld, J. | | Deposit date: | 2024-08-16 | | Release date: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Mechanistic insights in the higher-order protein assemblies of netrin-1
To Be Published
|
|
5ECO
 | | Crystal Structure of FIN219-FIP1 complex with JA, Leu and Mg | | Descriptor: | GLUTATHIONE, Glutathione S-transferase U20, Jasmonic acid-amido synthetase JAR1, ... | | Authors: | Chen, C.Y, Cheng, Y.S. | | Deposit date: | 2015-10-20 | | Release date: | 2016-11-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
