4NKC
 
 | | Human Aldose Reductase complexed with Schl7764 at 1.12 A | | Descriptor: | (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2013-11-12 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase
To be Published
|
|
1DRH
 | | ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE, 5-DEAZAFOLATE AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC IMPLICATIONS | | Descriptor: | DIHYDROFOLATE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sawaya, M.R, Kraut, J. | | Deposit date: | 1994-11-30 | | Release date: | 1995-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Isomorphous crystal structures of Escherichia coli dihydrofolate reductase complexed with folate, 5-deazafolate, and 5,10-dideazatetrahydrofolate: mechanistic implications.
Biochemistry, 34, 1995
|
|
5OIM
 | |
5OIT
 | |
7AW4
 | | MerTK kinase domain with type 3 inhibitor from a DNA-encoded library | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ... | | Authors: | Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S. | | Deposit date: | 2020-11-06 | | Release date: | 2021-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
|
|
6S9G
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-07-12 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
4GS7
 | | Structure of the Interleukin-15 quaternary complex | | 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: | Ring, A.M, Ozkan, E, Feng, D, Garcia, K.C. | | Deposit date: | 2012-08-27 | | Release date: | 2012-11-07 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mechanistic and structural insight into the functional dichotomy between IL-2 and IL-15.
Nat.Immunol., 13, 2012
|
|
6RQI
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-fluorobenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
7B52
 | | VAR2CSA full ectodomain | | Descriptor: | Erythrocyte membrane protein 1 | | Authors: | Wang, K.T, Gourdon, P.E, Dagil, R, Salanti, A. | | Deposit date: | 2020-12-03 | | Release date: | 2021-04-21 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Cryo-EM reveals the architecture of placental malaria VAR2CSA and provides molecular insight into chondroitin sulfate binding.
Nat Commun, 12, 2021
|
|
7B54
 | | VAR2CSA full ectodomain in present of plCS, DBL1-DBL4 | | Descriptor: | VAR2CSA in presence of plCS, DBl1-DBL4,Erythrocyte membrane protein 1 | | Authors: | Wang, K.T, Dagil, R, Gourdon, P.E, Salanti, A. | | Deposit date: | 2020-12-03 | | Release date: | 2021-06-02 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM reveals the architecture of placental malaria VAR2CSA and provides molecular insight into chondroitin sulfate binding.
Nat Commun, 12, 2021
|
|
4MBA
 | | APLYSIA LIMACINA MYOGLOBIN. CRYSTALLOGRAPHIC ANALYSIS AT 1.6 ANGSTROMS RESOLUTION | | Descriptor: | IMIDAZOLE, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bolognesi, M, Onesti, S, Gatti, G, Coda, A, Ascenzi, P, Brunori, M. | | Deposit date: | 1989-02-22 | | Release date: | 1990-01-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aplysia limacina myoglobin. Crystallographic analysis at 1.6 A resolution.
J.Mol.Biol., 205, 1989
|
|
1VM9
 | | The X-ray Structure of the cys84ala cys85ala double mutant of the [2Fe-2S] Ferredoxin subunit of Toluene-4-Monooxygenase from Pseudomonas Mendocina KR1 | | Descriptor: | 1,2-ETHANEDIOL, FE2/S2 (INORGANIC) CLUSTER, MAGNESIUM ION, ... | | Authors: | Wesenberg, G.E, Smith, D.W, Phillips Jr, G.N, Bingman, C.A, Allard, S.T.M, Moe, L.A, Fox, B.G, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2004-09-13 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure of T4moC, the Rieske-type ferredoxin component of toluene 4-monooxygenase.
Acta Crystallogr.,Sect.D, 62, 2006
|
|
1CLB
 | |
1SI3
 | |
7B1X
 | | Crystal structure of cold-active esterase PMGL3 from permafrost metagenomic library | | Descriptor: | esterase PMGL3 | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Petrovskaya, L.E, Kryukova, M.V, Kryukova, E.A, Korzhenevsky, D.A, Lomakina, G.Y, Novototskaya-Vlasova, K.A, Rivkina, E.M, Dolgikh, D.A, Kirpichnikov, M.P, Popov, V.O. | | Deposit date: | 2020-11-25 | | Release date: | 2021-11-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Biochemical Characterization of a Cold-Active PMGL3 Esterase with Unusual Oligomeric Structure.
Biomolecules, 11, 2021
|
|
6ROE
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-12 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.939 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
5OIN
 | | InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | | Authors: | Convery, M.A. | | Deposit date: | 2017-07-19 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
|
|
6RNP
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,5-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-09 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
1EL4
 | | STRUCTURE OF THE CALCIUM-REGULATED PHOTOPROTEIN OBELIN DETERMINED BY SULFUR SAS | | Descriptor: | C2-HYDROXY-COELENTERAZINE, CHLORIDE ION, OBELIN | | Authors: | Liu, Z.J, Vysotski, E.S, Rose, J, Lee, J, Wang, B.C. | | Deposit date: | 2000-03-13 | | Release date: | 2001-03-13 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure of the Ca2+-regulated photoprotein obelin at 1.7 A resolution determined directly from its sulfur substructure.
Protein Sci., 9, 2000
|
|
6I0J
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | | Descriptor: | ACETATE ION, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2018-10-26 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells.
Eur.J.Med.Chem., 182, 2019
|
|
4RME
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB111 and coactivator peptide GRIP-1 | | Descriptor: | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Xia, G, Muccio, D.D. | | Deposit date: | 2014-10-21 | | Release date: | 2015-09-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
|
|
3TEH
 | | Crystal structure of Thermus thermophilus Phenylalanyl-tRNA synthetase complexed with L-dopa | | Descriptor: | 3,4-DIHYDROXYPHENYLALANINE, Phenylalanyl-tRNA synthetase alpha chain, Phenylalanyl-tRNA synthetase beta chain | | Authors: | Safro, M, Klipcan, L, Moor, N. | | Deposit date: | 2011-08-14 | | Release date: | 2011-11-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.8524 Å) | | Cite: | Bacterial and Eukaryotic Phenylalanyl-tRNA Synthetases Catalyze Misaminoacylation of tRNA(Phe) with 3,4-Dihydroxy-L-Phenylalanine.
Chem.Biol., 18, 2011
|
|
1WBK
 | |
2BSF
 | | Structure of the C-terminal receptor-binding domain of avian reovirus fibre sigmaC, Zn crystal form. | | Descriptor: | SIGMA C CAPSID PROTEIN, SULFATE ION, ZINC ION | | Authors: | Guardado Calvo, P, Fox, G.C, Hermo Parrado, X.L, Llamas-Saiz, A.L, van Raaij, M.J. | | Deposit date: | 2005-05-20 | | Release date: | 2005-11-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the Carboxy-Terminal Receptor-Binding Domain of Avian Reovirus Fibre Sigmac
J.Mol.Biol., 354, 2005
|
|
6J8E
 | | Human Nav1.2-beta2-KIIIA ternary complex | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pan, X, Li, Z, Huang, X, Huang, G, Yan, N. | | Deposit date: | 2019-01-18 | | Release date: | 2019-02-27 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Molecular basis for pore blockade of human Na+channel Nav1.2 by the mu-conotoxin KIIIA.
Science, 363, 2019
|
|
