1DJX
 
 | | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C-DELTA1 FROM RAT COMPLEXED WITH INOSITOL-1,4,5-TRISPHOSPHATE | | Descriptor: | ACETATE ION, CALCIUM ION, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, ... | | Authors: | Essen, L.-O, Perisic, O, Williams, R.L. | | Deposit date: | 1996-08-24 | | Release date: | 1997-07-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural mapping of the catalytic mechanism for a mammalian phosphoinositide-specific phospholipase C.
Biochemistry, 36, 1997
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7LOH
 | | Structure of the HIV-1 gp41 transmembrane domain and cytoplasmic tail | | Descriptor: | Transmembrane protein gp41 | | Authors: | Piai, A, Fu, Q, Sharp, A.K, Bighi, B, Brown, A.M, Chou, J.J. | | Deposit date: | 2021-02-10 | | Release date: | 2021-04-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR Model of the Entire Membrane-Interacting Region of the HIV-1 Fusion Protein and Its Perturbation of Membrane Morphology.
J.Am.Chem.Soc., 143, 2021
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5WG8
 | | Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density | | Descriptor: | (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | Authors: | D'Arcy, B.M, Swingle, M.R, Honkanen, R.E, Prakash, A. | | Deposit date: | 2017-07-13 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Antitumor Drug LB-100 Is a Catalytic Inhibitor of Protein Phosphatase 2A (PPP2CA) and 5 (PPP5C) Coordinating with the Active-Site Catalytic Metals in PPP5C.
Mol. Cancer Ther., 18, 2019
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1DVN
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5WRI
 | | Crystal structure of human tyrosylprotein sulfotransferase-1 complexed with PAP and C4 peptide | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, ASP-PHE-GLU-ASP-TYR-GLU-PHE-ASP, GLYCEROL, ... | | Authors: | Tanaka, S, Nishiyori, T, Kojo, H, Otsubo, R, Kakuta, Y. | | Deposit date: | 2016-12-02 | | Release date: | 2017-09-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Sci Rep, 7, 2017
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1DGQ
 | | NMR SOLUTION STRUCTURE OF THE INSERTED DOMAIN OF HUMAN LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 | | Descriptor: | LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 | | Authors: | Legge, G.B, Kriwacki, R.W, Chung, J, Hommel, U, Ramage, P, Case, D.A, Dyson, H.J, Wright, P.E. | | Deposit date: | 1999-11-24 | | Release date: | 2000-02-03 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of the inserted domain of human leukocyte function associated antigen-1.
J.Mol.Biol., 295, 2000
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1DMB
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4W8A
 | | Crystal structure of XEG5B, a GH5 xyloglucan-specific beta-1,4-glucanase from ruminal metagenomic library, in the native form | | Descriptor: | Exo-xyloglucanase, GLYCEROL, SULFATE ION | | Authors: | Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. | | Deposit date: | 2014-08-22 | | Release date: | 2015-03-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
Biochemistry, 54, 2015
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5WN3
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7LW4
 | | Structure of SARS-CoV-2 nsp16/nsp10 complex in presence of S-adenosyl-L-homocysteine (SAH) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Gupta, Y.K, Viswanathan, T, Misra, A, Qi, S. | | Deposit date: | 2021-02-27 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A metal ion orients SARS-CoV-2 mRNA to ensure accurate 2'-O methylation of its first nucleotide.
Nat Commun, 12, 2021
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1D9O
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOD
 | | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | | Descriptor: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5M53
 | | Nek2 bound to arylaminopurine inhibitor 11 | | Descriptor: | 1,2-ETHANEDIOL, 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bayliss, R, Carr, K.H. | | Deposit date: | 2016-10-20 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition.
Oncotarget, 8, 2017
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4UW1
 | | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-{4-[(dimethylamino)methyl]phenyl}-5-methoxyisoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1-Ones as Potent and Selective Tankyrase Inhibitors
Medchemcommm, 6, 2015
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5WI5
 | | 2.0 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium. | | Descriptor: | (2R)-2-(phosphonooxy)propanoic acid, MAGNESIUM ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase 1, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-07-18 | | Release date: | 2017-08-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2.0 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium.
To Be Published
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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | Descriptor: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
ACS Omega, 2, 2017
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5W8B
 | | Carbonic anhydrase II in complex with activating histamine pyridinium derivative | | Descriptor: | 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Bhatt, A, Ilies, M, McKenna, R. | | Deposit date: | 2017-06-21 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Crystal Structure of Carbonic Anhydrase II in Complex with an Activating Ligand: Implications in Neuronal Function.
Mol. Neurobiol., 55, 2018
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5WDY
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4WEE
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4V20
 | | The 3-D structure of the cellobiohydrolase, Cel7A, from Aspergillus fumigatus, disaccharide complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CELLOBIOHYDROLASE, ... | | Authors: | Moroz, O.V, Maranta, M, Shaghasi, T, Harris, P.V, Wilson, K.S, Davies, G.J. | | Deposit date: | 2014-10-05 | | Release date: | 2015-01-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Three-Dimensional Structure of the Cellobiohydrolase Cel7A from Aspergillus Fumigatus at 1.5 A Resolution
Acta Crystallogr.,Sect.F, 71, 2015
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4W9O
 | | The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one, ACETATE ION, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Pomplun, S, Wang, Y, Kirschner, K, Kozany, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-08-27 | | Release date: | 2014-12-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Rational Design and Asymmetric Synthesis of Potent and Neurotrophic Ligands for FK506-Binding Proteins (FKBPs).
Angew.Chem.Int.Ed.Engl., 54, 2015
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5WCZ
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