4FK3
 
 | | B-Raf Kinase V600E Oncogenic Mutant in Complex with PLX3203 | | Descriptor: | N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide, Serine/threonine-protein kinase B-raf | | Authors: | Zhang, Y, Wang, W, Zhang, K.Y.J. | | Deposit date: | 2012-06-12 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity.
Proc.Natl.Acad.Sci.USA, 105, 2008
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5XK8
 | | Crystal structure of Isosesquilavandulyl Diphosphate Synthase from Streptomyces sp. strain CNH-189 in complex with GPP | | Descriptor: | GERANYL DIPHOSPHATE, MAGNESIUM ION, Undecaprenyl diphosphate synthase | | Authors: | Ko, T.P, Guo, R.T, Liu, W, Chen, C.C, Gao, J. | | Deposit date: | 2017-05-05 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | "Head-to-Middle" and "Head-to-Tail" cis-Prenyl Transferases: Structure of Isosesquilavandulyl Diphosphate Synthase.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5XK3
 | | Crystal structure of apo form Isosesquilavandulyl Diphosphate Synthase from Streptomyces sp. strain CNH-189 | | Descriptor: | SULFATE ION, Undecaprenyl diphosphate synthase | | Authors: | Ko, T.P, Guo, R.T, Liu, W, Chen, C.C, Gao, J. | | Deposit date: | 2017-05-05 | | Release date: | 2018-01-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | "Head-to-Middle" and "Head-to-Tail" cis-Prenyl Transferases: Structure of Isosesquilavandulyl Diphosphate Synthase.
Angew. Chem. Int. Ed. Engl., 57, 2018
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2LN0
 | | Structure of MOZ | | Descriptor: | Histone acetyltransferase KAT6A, ZINC ION | | Authors: | Qiu, Y. | | Deposit date: | 2011-12-15 | | Release date: | 2012-06-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Combinatorial readout of unmodified H3R2 and acetylated H3K14 by the tandem PHD finger of MOZ reveals a regulatory mechanism for HOXA9 transcription.
Genes Dev., 26, 2012
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7K9A
 | | Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2020-09-29 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 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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2K3N
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5F59
 | | The crystal structure of MLL3 SET domain | | Descriptor: | Histone-lysine N-methyltransferase 2C, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | | Authors: | Li, Y, Lei, M, Chen, Y. | | Deposit date: | 2015-12-04 | | Release date: | 2016-02-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural basis for activity regulation of MLL family methyltransferases.
Nature, 530, 2016
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5B7W
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5F5E
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5F6L
 | | The crystal structure of MLL1 (N3861I/Q3867L) in complex with RbBP5 and Ash2L | | Descriptor: | Histone-lysine N-methyltransferase 2A, Retinoblastoma-binding protein 5, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Li, Y, Lei, M, Chen, Y. | | Deposit date: | 2015-12-06 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for activity regulation of MLL family methyltransferases.
Nature, 530, 2016
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4HY1
 | | 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: | 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-12 | | 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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4HXZ
 | | 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: | 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 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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5F6K
 | | Crystal structure of the MLL3-Ash2L-RbBP5 complex | | Descriptor: | Histone-lysine N-methyltransferase 2C, Retinoblastoma-binding protein 5, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Li, Y, Lei, M, Chen, Y. | | Deposit date: | 2015-12-06 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | Structural basis for activity regulation of MLL family methyltransferases.
Nature, 530, 2016
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5C5K
 | | Structure of the Pfr form of a canonical phytochrome | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BILIVERDINE IX ALPHA, ... | | Authors: | Burgie, E.S, Vierstra, R.D. | | Deposit date: | 2015-06-20 | | Release date: | 2016-02-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Crystal Structure of Deinococcus Phytochrome in the Photoactivated State Reveals a Cascade of Structural Rearrangements during Photoconversion.
Structure, 24, 2016
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3K9X
 | | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
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2K3O
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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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5DAJ
 | | Crystal structure of NalD, the secondary repressor of MexAB-OprM multidrug efflux pump in Pseudomonas aeruginosa | | Descriptor: | NalD | | Authors: | Chen, W.Z, Wang, D, Huang, S.Q, Hu, Q.Y, Liu, X.C, Gan, J.H, Chen, H. | | Deposit date: | 2015-08-20 | | Release date: | 2016-04-20 | | Last modified: | 2023-04-12 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Novobiocin binding to NalD induces the expression of the MexAB-OprM pump in Pseudomonas aeruginosa
Mol.Microbiol., 100, 2016
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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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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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7ML7
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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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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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