6CIY
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-25 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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6CD4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046 | | Descriptor: | 1,2-ETHANEDIOL, 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2018-02-08 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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2H9H
 | | An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors | | Descriptor: | Hepatitis A virus protease 3C, N-[(BENZYLOXY)CARBONYL]-L-ALANINE, Three residue peptide | | Authors: | Yin, J, Cherney, M.M, Bergmann, E.M, James, M.N. | | Deposit date: | 2006-06-09 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | An Episulfide Cation (Thiiranium Ring) Trapped in the Active Site of HAV 3C Proteinase Inactivated by Peptide-based Ketone Inhibitors.
J.Mol.Biol., 361, 2006
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7LIR
 | | Structure of the invertebrate ALK GRD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ALK tyrosine kinase receptor homolog scd-2, ... | | Authors: | Stayrook, S, Li, T, Klein, D.E. | | Deposit date: | 2021-01-27 | | Release date: | 2021-11-24 | | Last modified: | 2021-12-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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7LS0
 | | Structure of the Human ALK GRD bound to AUG | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALK tyrosine kinase receptor fused with ALK and LTK ligand 2, CITRIC ACID | | Authors: | Stayrook, S, Li, T, Klein, D.E. | | Deposit date: | 2021-02-17 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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7LRZ
 | | Structure of the Human ALK GRD | | Descriptor: | ALK tyrosine kinase receptor | | Authors: | Stayrook, S, Li, T, Klein, D.E. | | Deposit date: | 2021-02-17 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
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5DD6
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5DD3
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5DD5
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7WOI
 | | Structure of the shaft pilin Spa2 from Corynebacterium glutamicum | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Spa2 | | Authors: | Wu, Y.F, Wang, L.T, Huang, Y.Y, Zhong, C, Zhou, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-01-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Accelerating the design of pili-enabled living materials using an integrative technological workflow.
Nat.Chem.Biol., 2023
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5XM9
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6KE3
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5UL5
 | | Crystal structure of RPE65 in complex with MB-004 and palmitate | | Descriptor: | (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, FE (II) ION, ... | | Authors: | Kiser, P.D, Palczewski, K. | | Deposit date: | 2017-01-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational Tuning of Visual Cycle Modulator Pharmacodynamics.
J. Pharmacol. Exp. Ther., 362, 2017
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4HYM
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-13 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4HXW
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | | Authors: | Bensen, D.C, Trzoss, M, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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5ULG
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5XMA
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7ML7
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6J5Z
 | | Crystal structure of human HINT1 mutant complexing with AP3A | | Descriptor: | ADENOSINE, ETHANESULFONIC ACID, Histidine triad nucleotide-binding protein 1 | | Authors: | Wang, J, Fang, P, Guo, M. | | Deposit date: | 2019-01-12 | | Release date: | 2019-09-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
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7K99
 | | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor 19 | | Descriptor: | (hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol, GLYCEROL, SULFATE ION, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2020-09-28 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Bioorg.Med.Chem., 28, 2020
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3RKD
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6J65
 | | Crystal structure of human HINT1 mutant complexing with AP4A II | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Histidine triad nucleotide-binding protein 1 | | Authors: | Wang, J, Fang, P, Guo, M. | | Deposit date: | 2019-01-14 | | Release date: | 2019-09-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
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6KDF
 | | Crystal structure of the alpha beta heterodimer of human IDH3 in APO form. | | Descriptor: | Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial, Isocitrate dehydrogenase [NAD] subunit beta | | Authors: | Sun, P, Ding, J. | | Deposit date: | 2019-07-02 | | Release date: | 2019-09-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Molecular basis for the function of the alpha beta heterodimer of human NAD-dependent isocitrate dehydrogenase.
J.Biol.Chem., 294, 2019
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7K88
 | | Crystal structure of bovine RPE65 in complex with hexaethylene glycol monooctyl ether | | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, FE (II) ION, Retinoid isomerohydrolase, ... | | Authors: | Kiser, P.D. | | Deposit date: | 2020-09-26 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
J.Med.Chem., 64, 2021
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7K8G
 | | Crystal structure of bovine RPE65 in complex with 4-fluoro-MB-004 and palmitate | | Descriptor: | (1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol, FE (II) ION, PALMITIC ACID, ... | | Authors: | Kiser, P.D. | | Deposit date: | 2020-09-27 | | Release date: | 2021-06-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy.
J.Med.Chem., 64, 2021
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