3D4B
 
 | | Crystal structure of Sir2Tm in complex with Acetyl p53 peptide and DADMe-NAD+ | | Descriptor: | 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine, Acetyl P53 peptide, NAD-dependent deacetylase, ... | | Authors: | Hawse, W.F, Hoff, K.G, Fatkins, D, Daines, A, Zubkova, O.V, Schramm, V.L, Zheng, W, Wolberger, C. | | Deposit date: | 2008-05-14 | | Release date: | 2008-09-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insights into intermediate steps in the Sir2 deacetylation reaction.
Structure, 16, 2008
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4Z4D
 | | Human Argonaute2 Bound to t1-G Target RNA | | Descriptor: | ISOPROPYL ALCOHOL, MAGNESIUM ION, PHENOL, ... | | Authors: | Schirle, N.T, MacRae, I.J. | | Deposit date: | 2015-04-02 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Water-mediated recognition of t1-adenosine anchors Argonaute2 to microRNA targets.
Elife, 4, 2015
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4Z4C
 | | Human Argonaute2 Bound to t1-C Target RNA | | Descriptor: | ISOPROPYL ALCOHOL, MAGNESIUM ION, PHENOL, ... | | Authors: | Schirle, N.T, MacRae, I.J. | | Deposit date: | 2015-04-02 | | Release date: | 2015-09-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Water-mediated recognition of t1-adenosine anchors Argonaute2 to microRNA targets.
Elife, 4, 2015
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7SCY
 | | Nuc147 bound to single BRCT | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | Authors: | Muthurajan, U.M, Rudolph, J.R. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-12 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
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7SCZ
 | | Nuc147 bound to multiple BRCTs | | Descriptor: | DNA (147-MER), Histone H2A, Histone H2B type 1-J, ... | | Authors: | Muthurajan, U.M, Rudolph, J. | | Deposit date: | 2021-09-29 | | Release date: | 2022-01-19 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | The BRCT domain of PARP1 binds intact DNA and mediates intrastrand transfer.
Mol.Cell, 81, 2021
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6MBP
 | | GLP Methyltransferase with Inhibitor EML741- P3121 Crystal Form | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-08-30 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.947 Å) | | Cite: | Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.
J. Med. Chem., 62, 2019
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5INH
 | | Crystal structure of Autotaxin/ENPP2 with a covalent fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Klein, M.G, Tjhen, R. | | Deposit date: | 2016-03-07 | | Release date: | 2017-03-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes.
J. Med. Chem., 60, 2017
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6MBO
 | | GLP Methyltransferase with Inhibitor EML741-P212121 Crystal Form | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2018-08-30 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.
J. Med. Chem., 62, 2019
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3WQH
 | | Crystal Structure of human DPP-IV in complex with Anagliptin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide | | Authors: | Watanabe, Y.S, Okada, S, Motoyama, T, Takahashi, R, Adachi, H, Oka, M. | | Deposit date: | 2014-01-27 | | Release date: | 2015-07-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Anagliptin, a potent dipeptidyl peptidase IV inhibitor: its single-crystal structure and enzyme interactions.
J Enzyme Inhib Med Chem, 30, 2015
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4Z4F
 | | Human Argonaute2 Bound to t1-DAP Target RNA | | Descriptor: | MAGNESIUM ION, PHENOL, Protein argonaute-2, ... | | Authors: | Schirle, N.T, MacRae, I.J. | | Deposit date: | 2015-04-02 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Water-mediated recognition of t1-adenosine anchors Argonaute2 to microRNA targets.
Elife, 4, 2015
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6V7F
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 13 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L, Lesburg, C.A. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7C
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 3 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7D
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 10 | | Descriptor: | Arginase-1, MANGANESE (II) ION, {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-) | | Authors: | Palte, R.L, Lesburg, C.A. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6V7E
 | | Human Arginase1 Complexed with Bicyclic Inhibitor Compound 12 | | Descriptor: | 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, MANGANESE (II) ION | | Authors: | Palte, R.L. | | Deposit date: | 2019-12-08 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy.
Acs Med.Chem.Lett., 11, 2020
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6BVJ
 | | Ras:SOS:Ras in complex with a small molecule activator | | Descriptor: | 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Phan, J, Abbott, J, Fesik, S.W. | | Deposit date: | 2017-12-13 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.747 Å) | | Cite: | Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
J. Med. Chem., 61, 2018
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1MJ9
 | | Crystal structure of yeast Esa1(C304S) mutant complexed with Coenzyme A | | Descriptor: | COENZYME A, ESA1 PROTEIN, SODIUM ION | | Authors: | Yan, Y, Harper, S, Speicher, D, Marmorstein, R. | | Deposit date: | 2002-08-27 | | Release date: | 2002-10-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The catalytic mechanism of the ESA1 histone acetyltransferase involves a self-acetylated intermediate.
Nat.Struct.Biol., 9, 2002
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5HHF
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7ZZO
 | | HDAC2 in complex with an inhibitor | | Descriptor: | 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZT
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZP
 | | Structure of HDAC2 complexed with an inhibitory ligand | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-25 | | Release date: | 2022-09-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZR
 | | HDAC2 in complex with inhibitory ligand | | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.168 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZS
 | | HDAC2 complexed with an inhibitory ligand | | Descriptor: | (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8A0B
 | | Inhibitor binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7ZZU
 | | Inhibitory Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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