4GUB
| Casein Kinase II bound to Inhibitor | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha, N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide | Authors: | Larsen, N.A, Dowling, J.E. | Deposit date: | 2012-08-29 | Release date: | 2013-09-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potent and selective inhibitors of CK2 kinase. To be Published
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4GRB
| Casein kinase 2 (CK2) bound to inhibitor | Descriptor: | 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid, CHLORIDE ION, Casein kinase II subunit alpha | Authors: | Larsen, N.A, Dowling, J.E, Ferguson, A.D. | Deposit date: | 2012-08-24 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett, 4, 2013
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6UEL
| CPS1 bound to allosteric inhibitor H3B-193 | Descriptor: | Carbamoyl-phosphate synthase [ammonia], mitochondrial, N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide, ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2019-09-21 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket. Cell Chem Biol, 27, 2020
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2ISL
| BluB bound to reduced flavin (FMNH2) and molecular oxygen. (clear crystal form) | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, BluB, OXYGEN MOLECULE | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | Deposit date: | 2006-10-17 | Release date: | 2007-03-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12. Nature, 446, 2007
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2ISK
| BluB bound to flavin anion (charge transfer complex) | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, BluB | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | Deposit date: | 2006-10-17 | Release date: | 2007-03-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12. Nature, 446, 2007
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2ISJ
| BluB bound to oxidized FMN | Descriptor: | BluB, FLAVIN MONONUCLEOTIDE | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | Deposit date: | 2006-10-17 | Release date: | 2007-03-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12. Nature, 446, 2007
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1LZL
| Bacterial Heroin Esterase | Descriptor: | HEROIN ESTERASE | Authors: | Zhu, X, Larsen, N.A, Basran, A, Bruce, N.C, Wilson, I.A. | Deposit date: | 2002-06-10 | Release date: | 2003-01-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | OBSERVATION OF AN ARSENIC ADDUCT IN AN ACETYL ESTERASE CRYSTAL STRUCTURE J.Biol.Chem., 278, 2003
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5ZYA
| SF3b spliceosomal complex bound to E7107 | Descriptor: | PHD finger-like domain-containing protein 5A, POTASSIUM ION, Splicing factor 3B subunit 1, ... | Authors: | Finci, L.I, Larsen, N.A. | Deposit date: | 2018-05-23 | Release date: | 2018-06-20 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.95 Å) | Cite: | The cryo-EM structure of the SF3b spliceosome complex bound to a splicing modulator reveals a pre-mRNA substrate competitive mechanism of action Genes Dev., 32, 2018
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1L7Q
| Ser117Ala Mutant of Bacterial Cocaine Esterase cocE | Descriptor: | BENZOIC ACID, cocaine esterase | Authors: | Turner, J.M, Larsen, N.A, Basran, A, Barbas III, C.F, Bruce, N.C, Wilson, I.A, Lerner, R.A. | Deposit date: | 2002-03-16 | Release date: | 2003-02-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Biochemical characterization and structural analysis of a highly proficient cocaine
esterase Biochemistry, 41, 2002
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1L7R
| Tyr44Phe Mutant of Bacterial Cocaine Esterase cocE | Descriptor: | cocaine esterase | Authors: | Turner, J.M, Larsen, N.A, Basran, A, Barbas III, C.F, Bruce, N.C, Wilson, I.A, Lerner, R.A. | Deposit date: | 2002-03-16 | Release date: | 2003-02-11 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Biochemical characterization and structural analysis of a highly proficient cocaine
esterase. Biochemistry, 41, 2002
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1LZK
| BACTERIAL HEROIN ESTERASE COMPLEX WITH TRANSITION STATE ANALOG DIMETHYLARSENIC ACID | Descriptor: | CACODYLATE ION, HEROIN ESTERASE | Authors: | Zhu, X, Larsen, N.A, Basran, A, Bruce, N.C, Wilson, I.A. | Deposit date: | 2002-06-10 | Release date: | 2003-01-28 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | OBSERVATION OF AN ARSENIC ADDUCT IN AN ACETYL ESTERASE CRYSTAL STRUCTURE J.Biol.Chem., 278, 2003
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7KIA
| Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 19 | Descriptor: | 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one, CITRATE ANION, Fibroblast growth factor receptor 2, ... | Authors: | Ke, J, Wibowo, A.S, Carter, J.J, Larsen, N.A. | Deposit date: | 2020-10-23 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3. Acs Med.Chem.Lett., 12, 2021
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7KIE
| Crystal structure of FGFR2 kinase domain gatekeeper mutant V564F in complex with covalent compound 3 | Descriptor: | CITRATE ANION, Fibroblast growth factor receptor 2, GLYCEROL, ... | Authors: | Ke, J, Wibowo, A.S, Carter, J.J, Larsen, N.A. | Deposit date: | 2020-10-23 | Release date: | 2021-02-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3. Acs Med.Chem.Lett., 12, 2021
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5JI0
| PPARgamma-RXRalpha(S427F) heterodimer in complex with SRC-1, rosiglitazone, and 9-cis-retanoic acid | Descriptor: | (9cis)-retinoic acid, 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), ... | Authors: | Bloudoff, K, Larsen, N.A. | Deposit date: | 2016-04-21 | Release date: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | PPARgamma-RXRalpha(S427F) heterodimer in complex with SRC-1, rosiglitazone, and 9-cis-retanoic acid To Be Published
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2OF3
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5ECE
| Tankyrase 1 with Phthalazinone 1 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, ACETATE ION, ... | Authors: | Kazmirski, S.L, Johannes, J, Read, J.A, Howard, T, Larsen, N.A, Ferguson, A.D. | Deposit date: | 2015-10-20 | Release date: | 2015-11-25 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering. Bioorg.Med.Chem.Lett., 25, 2015
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6CHZ
| Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | Authors: | Larsen, N.A. | Deposit date: | 2018-02-23 | Release date: | 2018-03-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
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6CHW
| Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | Authors: | Larsen, N.A. | Deposit date: | 2018-02-23 | Release date: | 2018-03-21 | Last modified: | 2020-02-26 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
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6OWC
| Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. | Descriptor: | (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide, 1,2-ETHANEDIOL, Estrogen receptor | Authors: | Larsen, N.A. | Deposit date: | 2019-05-09 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545. To Be Published
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6P69
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2FV4
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8HK1
| The cryo-EM structure of human pre-17S U2 snRNP | Descriptor: | ATP-dependent RNA helicase DDX42, HIV Tat-specific factor 1, PHD finger-like domain-containing protein 5A, ... | Authors: | Zhang, X, Zhan, X, Shi, Y. | Deposit date: | 2022-11-24 | Release date: | 2023-03-08 | Last modified: | 2023-08-16 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Mechanisms of the RNA helicases DDX42 and DDX46 in human U2 snRNP assembly. Nat Commun, 14, 2023
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4HEJ
| Discovery of Selective and Potent Inhibitors of Gram-positive Bacterial Thymidylate Kinase (TMK): Compund 16 | Descriptor: | 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione, Thymidylate kinase | Authors: | Martinez-Botella, G, Breen, J, Duffy, J, Dumas, J, Geng, B, Gowers, I, Green, O, Guler, S, Hentemann, M, Hernandez-Juan, F, Joseph-McCarthy, D, Kawatkar, S, Larsen, N, Lazari, O, Loch, J, Macritchie, J. | Deposit date: | 2012-10-03 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK). J.Med.Chem., 55, 2012
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7B9C
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7B92
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