8AEV
 
 | | Human acetylcholinesterase in complex with N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium | | Descriptor: | 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nachon, F, Dias, J, Brazzolotto, X. | | Deposit date: | 2022-07-13 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Chembiochem, 23, 2022
|
|
2X0V
 | | STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 4-(trifluoromethyl)benzene-1,2-diamine | | Descriptor: | 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Basse, N, Kaar, J.L, Joerger, A.C, Fersht, A.R. | | Deposit date: | 2009-12-17 | | Release date: | 2010-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward the Rational Design of P53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant.
Chem.Biol., 17, 2010
|
|
7KJM
 | |
2WYO
 | | Trypanosoma brucei glutathione synthetase | | Descriptor: | GLUTATHIONE, GLUTATHIONE SYNTHETASE, SULFATE ION | | Authors: | Fyfe, P.K, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2009-11-17 | | Release date: | 2010-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure of Trypanosoma Brucei Glutathione Synthetase; Domain and Loop Alterations in the Catalytic Cycle of a Highly Conserved Enzyme.
Mol.Biochem.Parasitol., 170, 2010
|
|
6G5J
 | | Secreted phospholipase A2 type X in complex with ligand | | Descriptor: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sandmark, J, Oster, L. | | Deposit date: | 2018-03-29 | | Release date: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.
ACS Med Chem Lett, 9, 2018
|
|
3H4K
 | | Crystal structure of the wild type Thioredoxin glutatione reductase from Schistosoma mansoni in complex with auranofin | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE, GOLD ION, ... | | Authors: | Angelucci, F, Dimastrogiovanni, D, Miele, A.E, Boumis, G, Brunori, M, Bellelli, A. | | Deposit date: | 2009-04-20 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Inhibition of Schistosoma mansoni thioredoxin-glutathione reductase by auranofin: structural and kinetic aspects.
J.Biol.Chem., 284, 2009
|
|
2RLA
 | |
3K72
 | | Structure of integrin alphaX beta2 | | 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: | Xie, C, Zhu, J, Chen, X, Mi, L, Nishida, N, Springer, T.A. | | Deposit date: | 2009-10-11 | | Release date: | 2010-01-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of an integrin with an alphaI domain, complement receptor type 4.
Embo J., 29, 2010
|
|
3AP4
 | | Crystal structure of the galectin-8 N-terminal carbohydrate recognition domain in complex with lactose | | Descriptor: | Galectin-8, beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Matsuzaka, T, Ideo, H, Yamashita, K, Nonaka, T. | | Deposit date: | 2010-10-11 | | Release date: | 2011-01-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Galectin-8-N-domain recognition mechanism for sialylated and sulfated glycans
J.Biol.Chem., 286, 2011
|
|
6H9X
 | | Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, CALCIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Acylated sulfonamide adenosines as potent inhibitors of the adenylate-forming enzyme superfamily.
Eur.J.Med.Chem., 174, 2019
|
|
5YLX
 | | Integrated illustration of a valid epitope based on the SLA class I structure and tetramer technique could carry forward the development of molecular vaccine in swine species | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, PRRSV-NSP9-TMP9 peptide | | Authors: | Pan, X.C, Wei, X.H, Zhang, N, Xia, C. | | Deposit date: | 2017-10-20 | | Release date: | 2018-10-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Illumination of PRRSV Cytotoxic T Lymphocyte Epitopes by the Three-Dimensional Structure and Peptidome of Swine Lymphocyte Antigen Class I (SLA-I).
Front Immunol, 10, 2019
|
|
6ZNZ
 | | 1.89 A resolution 4-methylcatechol (4-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6ZO3
 | | 1.55 A resolution 3,6-dimethylcatechol (3,6-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
|
|
6Q4C
 | | CDK2 in complex with FragLite16 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
5I8U
 | | Crystal Structure of the RV1700 (MT ADPRASE) E142Q mutant | | Descriptor: | ADP-ribose pyrophosphatase, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Thirawatananond, P, Kang, L.-W, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2016-02-19 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and mutational studies of the adenosine diphosphate ribose hydrolase from Mycobacterium tuberculosis.
J. Bioenerg. Biomembr., 48, 2016
|
|
5JXQ
 | | TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-2-{[4-(2-HYDROXYETHYL)PHENETHYL]AMINO}-1,7-DIHYDRO-8H-IMIDAZO[4,5-g]QUINAZOLIN-8-ONE | | Descriptor: | 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2016-05-13 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Occupying a flat subpocket in a tRNA-modifying enzyme with ordered or disordered side chains: Favorable or unfavorable for binding?
Bioorg.Med.Chem., 24, 2016
|
|
3R5I
 | | Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312 | | Descriptor: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Safo, M.K, Musayev, F.N, Safo, R.P, Daniels, D, Eseonu, D.N, Parra, J. | | Deposit date: | 2011-03-18 | | Release date: | 2011-04-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents
To be Published
|
|
5YV5
 | | Crystal structure of the complex of archaeal ribosomal stalk protein aP1 and archaeal ribosome recycling factor aABCE1. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATPase RIL, Archaeal ribosomal stalk protein aP1, ... | | Authors: | Imai, H, Abe, T, Miyoshi, T, Nishikawa, S, Ito, K, Uchiumi, T. | | Deposit date: | 2017-11-24 | | Release date: | 2018-07-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The ribosomal stalk protein is crucial for the action of the conserved ATPase ABCE1
Nucleic Acids Res., 46, 2018
|
|
3E0V
 | |
1V6W
 | | Crystal Structure Of Xylanase From Streptomyces Olivaceoviridis E-86 Complexed With 2(2)-4-O-methyl-alpha-D-glucuronosyl-xylobiose | | Descriptor: | 4-O-methyl-alpha-D-glucopyranuronic acid-(1-2)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose, ENDO-1,4-BETA-D-XYLANASE, beta-D-xylopyranose, ... | | Authors: | Fujimoto, Z, Kaneko, S, Kuno, A, Kobayashi, H, Kusakabe, I, Mizuno, H. | | Deposit date: | 2003-12-04 | | Release date: | 2004-04-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of decorated xylooligosaccharides bound to a family 10 xylanase from Streptomyces olivaceoviridis E-86
J.Biol.Chem., 279, 2004
|
|
3E4E
 | |
2I6B
 | | Human Adenosine Kinase in Complex with An Acetylinic Inhibitor | | Descriptor: | 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE, Adenosine kinase | | Authors: | Muchmore, S.W. | | Deposit date: | 2006-08-28 | | Release date: | 2007-01-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes.
J.Med.Chem., 49, 2006
|
|
6OPS
 | | HIV-1 Protease NL4-3 WT in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
|
|
2IBA
 | | Urate oxidase from Aspergillus flavus complexed with its inhibitor 8-azaxanthine | | Descriptor: | 8-AZAXANTHINE, SODIUM ION, Uricase | | Authors: | Colloc'h, N, Retailleau, P, Sopkova-de Oliveira Santos, J, Prange, T. | | Deposit date: | 2006-09-11 | | Release date: | 2007-02-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Protein Crystallography under Xenon and Nitrous Oxide Pressure: Comparison with In Vivo Pharmacology Studies and Implications for the Mechanism of Inhaled Anesthetic Action
Biophys.J., 92, 2007
|
|
6OPW
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
|
|
