4O71
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with FLAVOPIRIDOL | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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6W6S
 | | WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | Descriptor: | HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | To Be Determined
To Be Published
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2WAL
 | | Crystal Structure of human GADD45gamma | | Descriptor: | GROWTH ARREST AND DNA-DAMAGE-INDUCIBLE PROTEIN GADD45 GAMMA, MALONIC ACID | | Authors: | Bhattacharya, S, Mueller, J.J, Roske, Y, Turnbull, A.P, Quedenau, C, Goetz, F, Buessow, K, Heinemann, U. | | Deposit date: | 2009-02-09 | | Release date: | 2009-03-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Crystal Structure of Human Gadd45Gamma
To be Published
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4OAJ
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1PH0
 | | Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site | | Descriptor: | 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Xin, Z, Liang, H, Abad-Zapatero, C, Hajduk, P, Janowick, D, Szczepankiewicz, B, Pei, Z, Hutchins, C.W, Ballaron, S.J. | | Deposit date: | 2003-05-29 | | Release date: | 2003-07-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective Protein Tyrosine Phosphatase 1B Inhibitors: Targeting the Second Phosphotyrosine Binding Site with Non-Carboxylic Acid-Containing Ligands.
J.Med.Chem., 46, 2003
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1PDI
 | | Fitting of the C-terminal part of the short tail fibers into the cryo-EM reconstruction of T4 baseplate | | Descriptor: | Short tail fiber protein | | Authors: | Kostyuchenko, V.A, Leiman, P.G, Chipman, P.R, Kanamaru, S, van Raaij, M.J, Arisaka, F, Mesyanzhinov, V.V, Rossmann, M.G. | | Deposit date: | 2003-05-19 | | Release date: | 2003-09-09 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (12 Å) | | Cite: | Three-dimensional structure of bacteriophage T4 baseplate
Nat.Struct.Biol., 10, 2003
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3E8D
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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6W6G
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2ZFH
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3E8R
 | | Crystal structure of catalytic domain of TACE with hydroxamate inhibitor | | Descriptor: | (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide, ADAM 17, CITRIC ACID, ... | | Authors: | Orth, P. | | Deposit date: | 2008-08-20 | | Release date: | 2008-10-21 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.
Bioorg.Med.Chem.Lett., 18, 2008
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4XLW
 | | Complex of Notch1 (EGF11-13) bound to Delta-like 4 (N-EGF2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Delta-like protein, ... | | Authors: | Luca, V.C, Jude, K.M, Garcia, K.C. | | Deposit date: | 2015-01-13 | | Release date: | 2015-03-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.39 Å) | | Cite: | Structural biology. Structural basis for Notch1 engagement of Delta-like 4.
Science, 347, 2015
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2VTG
 | | Crystal Structure of Human Iba2, trigonal crystal form | | Descriptor: | ACETATE ION, IONIZED CALCIUM-BINDING ADAPTER MOLECULE 2, ZINC ION | | Authors: | Schulze, J.O, Quedenau, C, Roske, Y, Turnbull, A, Mueller, U, Heinemann, U, Buessow, K. | | Deposit date: | 2008-05-15 | | Release date: | 2009-07-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural and Functional Characterization of Human Iba Proteins.
FEBS J., 275, 2008
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1PHB
 | | INHIBITOR-INDUCED CONFORMATIONAL CHANGE IN CYTOCHROME P450-CAM | | Descriptor: | 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE, CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Poulos, T.L. | | Deposit date: | 1992-07-27 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Inhibitor-induced conformational change in cytochrome P-450CAM.
Biochemistry, 32, 1993
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2W3S
 | | Crystal Structure of Xanthine Dehydrogenase (desulfo form) from Rhodobacter capsulatus in Complex with Xanthine | | Descriptor: | CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Dietzel, U, Kuper, J, Leimkuhler, S, Kisker, C. | | Deposit date: | 2008-11-14 | | Release date: | 2008-12-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanism of Substrate and Inhibitor Binding of Rhodobacter Capsulatus Xanthine Dehydrogenase.
J.Biol.Chem., 284, 2009
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4XMF
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2W1M
 | | THE INTERDEPENDENCE OF WAVELENGTH, REDUNDANCY AND DOSE IN SULFUR SAD EXPERIMENTS: 2.070 A WAVELENGTH with 2theta 30 degrees data | | Descriptor: | CHLORIDE ION, LYSOZYME C, SODIUM ION | | Authors: | Cianci, M, Helliwell, J.R, Suzuki, A. | | Deposit date: | 2008-10-17 | | Release date: | 2008-11-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | The Interdependence of Wavelength, Redundancy and Dose in Sulfur Sad Experiments.
Acta Crystallogr.,Sect.D, 64, 2008
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3EN6
 | | Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP102, a multitargeted kinase inhibitor | | Descriptor: | 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | | Deposit date: | 2008-09-25 | | Release date: | 2008-10-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Nat.Chem.Biol., 4, 2008
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4O75
 | | Crystal structure of the first bromodomain of human BRD4 in complex with FOSTAMATINIB | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate | | Authors: | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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4X9I
 | | Crystal structure of Dscam1 isoform 9.44, N-terminal four Ig domains | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Down Syndrome Cell Adhesion Molecule, isoform 9.44, ... | | Authors: | Chen, Q, Yu, Y, Li, S.A, cheng, L. | | Deposit date: | 2014-12-11 | | Release date: | 2015-12-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.904 Å) | | Cite: | Structural basis of Dscam1 homodimerization: Insights into context constraint for protein recognition
Sci Adv, 2, 2016
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2D4Y
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6W49
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, Malic enzyme, ... | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-10 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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4OEB
 | | Structure of membrane binding protein pleurotolysin A from Pleurotus ostreatus | | Descriptor: | Pleurotolysin A, SULFATE ION | | Authors: | Dunstone, M.A, Caradoc-Davies, T.T, Whisstock, J.C, Law, R.H.P. | | Deposit date: | 2014-01-12 | | Release date: | 2015-02-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Conformational Changes during Pore Formation by the Perforin-Related Protein Pleurotolysin.
Plos Biol., 13, 2015
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6W57
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC069) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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6W53
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC070) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide | | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | Deposit date: | 2020-03-12 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
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2WBG
 | | Structure of family 1 beta-glucosidase from Thermotoga maritima in complex with 3-imino-2-oxa-(+)-castanospermine | | Descriptor: | (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, ACETATE ION, BETA-GLUCOSIDASE A | | Authors: | Aguilar, M, Gloster, T.M, Turkenburg, J.P, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Garcia Fernandez, J.M. | | Deposit date: | 2009-02-27 | | Release date: | 2009-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Glycosidase Inhibition by Ring-Modified Castanospermine Analogues: Tackling Enzyme Selectivity by Inhibitor Tailoring.
Org.Biomol.Chem., 7, 2009
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