4OTF
| Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 | Descriptor: | N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Hymowitz, S.G, Maurer, B. | Deposit date: | 2014-02-13 | Release date: | 2015-01-28 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834. Bioorg.Med.Chem.Lett., 25, 2015
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3LPC
| Crystal structure of a subtilisin-like protease | Descriptor: | ACETATE ION, AprB2, CALCIUM ION, ... | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | Deposit date: | 2010-02-05 | Release date: | 2010-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates Plos Pathog., 6, 2010
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6DV0
| HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-06-22 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands. Eur J Med Chem, 160, 2018
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3Q5H
| Clinically Useful Alkyl Amine Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2010-12-28 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
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3LPA
| Crystal structure of a subtilisin-like protease | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | Deposit date: | 2010-02-05 | Release date: | 2010-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates Plos Pathog., 6, 2010
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4Z9S
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3EJW
| Crystal Structure of the Sinorhizobium meliloti AI-2 receptor, SmLsrB | Descriptor: | (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, SmLsrB | Authors: | Miller, S.T, McAuley, J.R, Pereira, C, Xavier, K.B, Taga, M.E. | Deposit date: | 2008-09-18 | Release date: | 2008-12-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Sinorhizobium meliloti, a bacterium lacking the autoinducer-2 (AI-2) synthase, responds to AI-2 supplied by other bacteria. Mol.Microbiol., 70, 2008
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7MXJ
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7MXB
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7MXK
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8CI8
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4Q5V
| Crystal structure of the catalytic core of human DNA polymerase alpha in ternary complex with an RNA-primed DNA template and aphidicolin | Descriptor: | (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthale ne-3,9-diol, DNA polymerase alpha catalytic subunit, DNA template, ... | Authors: | Baranovskiy, A.G, Babayeva, N.D, Suwa, Y, Gu, J, Tahirov, T.H. | Deposit date: | 2014-04-17 | Release date: | 2014-11-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Structural basis for inhibition of DNA replication by aphidicolin. Nucleic Acids Res., 42, 2014
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3LPD
| Crystal structure of a subtilisin-like protease | Descriptor: | Acidic extracellular subtilisin-like protease AprV2, CALCIUM ION | Authors: | Porter, C.J, Wong, W, Whisstock, J.C, Rood, J.I, Kennan, R.M. | Deposit date: | 2010-02-05 | Release date: | 2010-12-08 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Subtilisin-Like Protease AprV2 Is Required for Virulence and Uses a Novel Disulphide-Tethered Exosite to Bind Substrates Plos Pathog., 6, 2010
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3QLH
| HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket | Descriptor: | (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one, 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | Authors: | Himmel, D.M, Wojtak, K, Bauman, J.D, Arnold, E. | Deposit date: | 2011-02-02 | Release date: | 2011-12-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthesis, activity, and structural analysis of novel alpha-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H. J.Med.Chem., 54, 2011
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3QRN
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4KU3
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5EJ6
| EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 2min then soaked with isochorismate for 2 min | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, MANGANESE (II) ION | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | Deposit date: | 2015-11-01 | Release date: | 2016-06-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.243 Å) | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis J.Am.Chem.Soc., 138, 2016
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5EJ4
| EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 15 min | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, FORMIC ACID, ... | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | Deposit date: | 2015-11-01 | Release date: | 2016-06-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.773 Å) | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis J.Am.Chem.Soc., 138, 2016
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4PZQ
| Crystal Structure of CCG DNA repeats | Descriptor: | COBALT (II) ION, DNA (5'-D(*TP*CP*CP*GP*CP*CP*GP*CP*CP*GP*A)-3') | Authors: | Chen, Y.W, Hou, M.H. | Deposit date: | 2014-03-31 | Release date: | 2015-01-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structural basis for the identification of an i-motif tetraplex core with a parallel-duplex junction as a structural motif in CCG triplet repeats Angew.Chem.Int.Ed.Engl., 53, 2014
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3R8A
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6X8H
| Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct | Descriptor: | Ac-DW3-KE, Caspase-8 | Authors: | Solania, A, Xu, J.H, Wolan, D.W. | Deposit date: | 2020-06-01 | Release date: | 2021-06-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct To Be Published
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6X8J
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6X8I
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4BV2
| CRYSTAL STRUCTURE OF SIR2 IN COMPLEX WITH THE INHIBITOR EX-527, 2'-O-ACETYL-ADP-RIBOSE AND DEACETYLATED P53-PEPTIDE | Descriptor: | (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide, 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE, CELLULAR TUMOR ANTIGEN P53, ... | Authors: | Gertz, M, Weyand, M, Steegborn, C. | Deposit date: | 2013-06-24 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism Proc.Natl.Acad.Sci.USA, 110, 2013
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3Q4B
| Clinically Useful Alkyl Amine Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2010-12-23 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
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