5UV0
 
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5UV1
 | | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluorogeranyl Diphosphate | | Descriptor: | (+)-limonene synthase, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | | Deposit date: | 2017-02-17 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
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3CJF
 | | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | | Descriptor: | N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Nolte, R.T. | | Deposit date: | 2008-03-12 | | Release date: | 2008-10-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.
J.Med.Chem., 51, 2008
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4H2H
 | | Crystal structure of an enolase (mandalate racemase subgroup, target EFI-502101) from Pelagibaca bermudensis htcc2601, with bound mg and l-4-hydroxyproline betaine (betonicine) | | Descriptor: | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate, (4S)-2-METHYL-2,4-PENTANEDIOL, IODIDE ION, ... | | Authors: | Vetting, M.W, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-09-12 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of new enzymes and metabolic pathways by using structure and genome context.
Nature, 502, 2013
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3D0E
 | | Crystal structure of human Akt2 in complex with GSK690693 | | Descriptor: | 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Smallwood, A. | | Deposit date: | 2008-05-01 | | Release date: | 2008-10-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase.
J.Med.Chem., 51, 2008
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3CJG
 | | Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine | | Descriptor: | N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Nolte, R.T. | | Deposit date: | 2008-03-12 | | Release date: | 2008-10-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.
J.Med.Chem., 51, 2008
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5UV2
 | | Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate | | Descriptor: | (+)-limonene synthase, (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, MANGANESE (II) ION | | Authors: | Prem Kumar, R, Malik, K, Oprian, D.D. | | Deposit date: | 2017-02-17 | | Release date: | 2017-03-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Characterization of Early Michaelis Complexes in the Reaction Catalyzed by (+)-Limonene Synthase from Citrus sinensis Using Fluorinated Substrate Analogues.
Biochemistry, 56, 2017
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5VYD
 | | Crystal structure of phosphodiesterase domain of RhoPDE fusion protein from the Choanoflagellate Salpingoeca rosetta | | Descriptor: | MAGNESIUM ION, Phosphodiesterase, ZINC ION | | Authors: | Prem Kumar, R, Lamarche, L.B, Oprian, D.D. | | Deposit date: | 2017-05-25 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Purification and Characterization of RhoPDE, a Retinylidene/Phosphodiesterase Fusion Protein and Potential Optogenetic Tool from the Choanoflagellate Salpingoeca rosetta.
Biochemistry, 56, 2017
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9C7J
 | | Crystal structure of caryolan-1-ol synthase complexed with 2-fluorofarnesyl diphosphate | | Descriptor: | (+)-caryolan-1-ol synthase, (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, DIPHOSPHATE, ... | | Authors: | Prem Kumar, R, Black, B.Y, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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9C7L
 | | Crystal structure of pentalenene synthase variant F76A complexed with 2-fluorofarnesyl diphosphate | | Descriptor: | (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, MAGNESIUM ION, Pentalenene synthase | | Authors: | Prem Kumar, R, Ellenburg, W.H, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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9CJ2
 | | Dual phosphorylated human p38 alpha | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 14 | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
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9C7M
 | | Crystal structure of pentalenene synthase variant F76A complexed with 12,13-difluorofarnesyl diphosphate | | Descriptor: | (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, MAGNESIUM ION, Pentalenene synthase | | Authors: | Prem Kumar, R, Ellenburg, W.H, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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9CJ4
 | | Dual phosphorylated human p38 alpha bound to BIRB796 | | Descriptor: | 1,2-ETHANEDIOL, 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
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9CJ3
 | | Dual phosphorylated human p38 alpha bound to pexmetinib | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
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9C7I
 | | Crystal structure of caryolan-1-ol synthase from S. griseus with PEG molecule in the active site | | Descriptor: | (+)-caryolan-1-ol synthase, CALCIUM ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Prem Kumar, R, Matos, J.O, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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9CJ1
 | | Dual phosphorylated human p38 alpha bound to nilotinib | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, Nilotinib | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
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9CJ5
 | | Unphosphorylated human p38 alpha bound to pexmetinib | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, Mitogen-activated protein kinase 14, ... | | Authors: | Stadnicki, E.J, Ludewig, H, Prem Kumar, R, Kern, D, Bradshaw, N. | | Deposit date: | 2024-07-05 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Dual-Action Kinase Inhibitors Influence p38 alpha MAP Kinase Dephosphorylation.
Biorxiv, 2024
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9C7K
 | | Crystal structure of pentalenene synthase variant F76A with PEG molecule in the active site | | Descriptor: | Pentalenene synthase, SULFATE ION, TETRAETHYLENE GLYCOL | | Authors: | Prem Kumar, R, Ellenburg, W.H, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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6AO9
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6AOB
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4G31
 | | Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution | | Descriptor: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL | | Authors: | Gampe, R.T, Axten, J.M. | | Deposit date: | 2012-07-13 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
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6AOA
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4G34
 | | Crystal Structure of GSK6924 Bound to PERK (R587-R1092, delete A660-T867) at 2.70 A Resolution | | Descriptor: | 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Gampe, R.T, Axten, J.M. | | Deposit date: | 2012-07-13 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
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3G1Z
 | | Structure of IDP01693/yjeA, a potential t-RNA synthetase from Salmonella typhimurium | | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, PHOSPHATE ION, ... | | Authors: | Singer, A.U, Evdokimova, E, Kudritska, M, Cuff, M.E, Edwards, A.M, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-01-30 | | Release date: | 2009-03-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PoxA, yjeK, and elongation factor P coordinately modulate virulence and drug resistance in Salmonella enterica.
Mol.Cell, 39, 2010
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6MAC
 | | Ternary structure of GDF11 bound to ActRIIB-ECD and Alk5-ECD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Activin receptor type-2B, Growth/differentiation factor 11, ... | | Authors: | Goebel, E.J, Thompson, T.B. | | Deposit date: | 2018-08-27 | | Release date: | 2019-07-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural characterization of an activin class ternary receptor complex reveals a third paradigm for receptor specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
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