2WOM
 
 | | Crystal Structure of UK-453061 bound to HIV-1 Reverse Transcriptase (K103N). | | Descriptor: | 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile, HIV-1 REVERSE TRANSCRIPTASE | | Authors: | Phillips, C, Irving, S.L, Knoechel, T, Ringrose, H. | | Deposit date: | 2009-07-27 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Lersivirine, a nonnucleoside reverse transcriptase inhibitor with activity against drug-resistant human immunodeficiency virus type 1.
Antimicrob. Agents Chemother., 54, 2010
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3TY0
 | | Structure of PPARgamma ligand binding domain in complex with (R)-5-(3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)methyl)phenyl)-5-methyloxazolidine-2,4-dione | | Descriptor: | (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Soisson, S.M, Meinke, P.M, McKeever, B, Liu, W. | | Deposit date: | 2011-09-23 | | Release date: | 2011-11-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulators.
J.Med.Chem., 54, 2011
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3TYO
 | | Structure of neuronal nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(2-((furan-2-ylmethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2011-09-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.927 Å) | | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 20, 2012
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6HAZ
 | | Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand | | Descriptor: | 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Probable global transcription activator SNF2L2, ZINC ION | | Authors: | Bader, G, Steurer, S, Weiss-Puxbaum, A, Zoephel, A, Roy, M, Ciulli, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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3D8V
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6UIR
 | | HIV-1 M184V reverse transcriptase-DNA complex with (-)-FTC-TP | | Descriptor: | MAGNESIUM ION, Primer DNA, SULFATE ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2019-10-01 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.63900113 Å) | | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance.
Commun Biol, 2, 2019
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6HRZ
 | | EthR2 in complex with compound 4 (BDM72170) | | Descriptor: | 1-(1,3-benzothiazol-2-yl)guanidine, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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3UA9
 | | Crystal structure of human tankyrase 2 in complex with a selective inhibitor | | Descriptor: | 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Narwal, M, Lehtio, L. | | Deposit date: | 2011-10-21 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis of selective inhibition of human tankyrases.
J.Med.Chem., 55, 2012
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6UM8
 | | HIV Integrase in complex with Compound-14 | | Descriptor: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | | Authors: | Khan, J.A, Kish, K. | | Deposit date: | 2019-10-09 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
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3U8K
 | | Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3573 (1-(5-ethoxypyridin-3-yl)-1,4-diazepane) | | Descriptor: | 1-(5-ethoxypyridin-3-yl)-1,4-diazepane, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | | Authors: | Rohde, L.A.H, Ahring, P.K, Jensen, M.L, Nielsen, E.O, Peters, D, Helgstrand, C, Krintel, C, Harpsoe, K, Gajhede, M, Kastrup, J.S, Balle, T. | | Deposit date: | 2011-10-17 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha 4 beta 2 receptors: unique role of halogen bonding revealed.
J.Biol.Chem., 287, 2012
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2X4S
 | | Crystal structure of MHC CLass I HLA-A2.1 bound to a peptide representing the epitope of the H5N1 (Avian Flu) Nucleoprotein | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BETA-2-MICROGLOBULIN, GLYCEROL, ... | | Authors: | Celie, P.H.N, Toebes, M, Rodenko, B, Ovaa, H, Perrakis, A, Schumacher, T.N.M. | | Deposit date: | 2010-02-02 | | Release date: | 2010-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Uv-Induced Ligand Exchange in Mhc Class I Protein Crystals
J.Am.Chem.Soc., 131, 2009
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3DP3
 | | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3q | | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide, BENZAMIDINE, ... | | Authors: | Zhang, L, He, L, Liu, X, Liu, H, Shen, X, Jiang, H. | | Deposit date: | 2008-07-07 | | Release date: | 2009-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination.
J.Med.Chem., 52, 2009
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6JSH
 | | Apo-state Fatty Acid Synthase | | Descriptor: | Fatty acid synthase subunit alpha, Fatty acid synthase subunit beta | | Authors: | Qiu, S.W, Liu, S. | | Deposit date: | 2019-04-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (5.1 Å) | | Cite: | Modulation of fatty acid synthase by ATR checkpoint kinase Rad3.
J Mol Cell Biol, 11, 2019
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3TNI
 | | structure of CDK9/cyclin T F241L | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9 | | Authors: | Baumli, S, Hole, A.J, Endicott, J.A. | | Deposit date: | 2011-09-01 | | Release date: | 2012-02-15 | | Last modified: | 2012-05-30 | | Method: | X-RAY DIFFRACTION (3.234 Å) | | Cite: | The CDK9 C-helix Exhibits Conformational Plasticity That May Explain the Selectivity of CAN508.
Acs Chem.Biol., 7, 2012
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3TQV
 | | Structure of the nicotinate-nucleotide pyrophosphorylase from Francisella tularensis. | | Descriptor: | Nicotinate-nucleotide pyrophosphorylase, PHOSPHATE ION | | Authors: | Rudolph, M, Cheung, J, Franklin, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. | | Deposit date: | 2011-09-09 | | Release date: | 2011-09-28 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.
Plos One, 8, 2013
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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3TV8
 | | Pharmacological Chaperoning in Human alpha-Galactosidase | | Descriptor: | (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | | Authors: | Rogich, J.J, Guce, A.I, Clark, N.E, Garman, S.C. | | Deposit date: | 2011-09-19 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.639 Å) | | Cite: | The molecular basis of pharmacological chaperoning in human alpha-galactosidase
Chem.Biol., 18, 2011
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3DEK
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | Descriptor: | Caspase-3, N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide | | Authors: | Wu, J, Du, J, Li, J, Ding, J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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3SYL
 | | Crystal structure of the AAA+ protein CbbX, native structure | | Descriptor: | Protein CbbX, SULFATE ION | | Authors: | Mueller-Cajar, O, Stotz, M, Wendler, P, Hartl, F.U, Bracher, A, Hayer-Hartl, M. | | Deposit date: | 2011-07-18 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure and function of the AAA+ protein CbbX, a red-type Rubisco activase.
Nature, 479, 2011
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2X2K
 | | Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor | | Descriptor: | (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Knowles, P.P, Murray-Rust, J, Kjaer, S, McDonald, N.Q. | | Deposit date: | 2010-01-13 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors.
Bioorg. Med. Chem., 18, 2010
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6K1P
 | | The complex of ISWI-nucleosome in the ADP.BeF-bound state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA (167-MER), ... | | Authors: | Yan, L.J, Wu, H, Li, X.M, Gao, N, Chen, Z.C. | | Deposit date: | 2019-05-10 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.87 Å) | | Cite: | Structures of the ISWI-nucleosome complex reveal a conserved mechanism of chromatin remodeling.
Nat.Struct.Mol.Biol., 26, 2019
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6U08
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6K7O
 | | Complex structure of LILRB4 and h128-3 antibody | | Descriptor: | Leukocyte immunoglobulin-like receptor subfamily B member 4, h128-3 Fab heavy chain, h128-3 Fab light chain | | Authors: | Song, H, Chai, Y, Xu, X, Gao, F.G. | | Deposit date: | 2019-06-08 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.004 Å) | | Cite: | Disrupting LILRB4/APOE Interaction by an Efficacious Humanized Antibody Reverses T-cell Suppression and Blocks AML Development.
Cancer Immunol Res, 7, 2019
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3T15
 | | Structure of green-type Rubisco activase from tobacco | | Descriptor: | Ribulose bisphosphate carboxylase/oxygenase activase 1, chloroplastic | | Authors: | Stotz, M, Wendler, P, Mueller-Cajar, O, Hartl, F.U, Bracher, A, Hayer-Hartl, M. | | Deposit date: | 2011-07-21 | | Release date: | 2011-11-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure of green-type Rubisco activase from tobacco.
Nat.Struct.Mol.Biol., 18, 2011
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6K9G
 | | Human LXR-beta in complex with an agonist | | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-06-15 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of new LXR beta agonists as glioblastoma inhibitors.
Eur.J.Med.Chem., 194, 2020
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