6FZX
 
 | | LasB, hydroxymate Inhibitor Complex | | Descriptor: | CALCIUM ION, GLYCEROL, Keratinase KP2, ... | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2018-03-15 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tackling Pseudomonas aeruginosa Virulence by a Hydroxamic Acid-Based LasB Inhibitor.
ACS Chem. Biol., 13, 2018
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7NLM
 | | LasB, N-aryl-2-butylmercaptoacetamide | | Descriptor: | (S)-2-mercapto-N-(4-methoxyphenyl)-4-methylpentanamide, CALCIUM ION, Pro-elastase, ... | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2021-02-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
to be published
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7NLK
 | | LasB, N-aryl-2-butylmercaptoacetamide | | Descriptor: | (S)-2-mercapto-4-methyl-N-(p-tolyl)pentanamide, CALCIUM ION, Pro-elastase, ... | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2021-02-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | LasB, N-aryl-2-butylmercaptoacetamide inhibitor complex
to be published
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6YF6
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6YGQ
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6TH7
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5W3K
 | | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex NADPH, Mg2+ and CPD | | Descriptor: | Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Patel, K.M, Teran, D, Zheng, S, Kandale, A, Schembri, M, McGeary, R.P, Schenk, G, Guddat, L.W. | | Deposit date: | 2017-06-08 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity.
Chemistry, 23, 2017
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5ODU
 | | PllA lectin, monosaccharide complex | | Descriptor: | CALCIUM ION, PllA, methyl alpha-D-galactopyranoside | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2017-07-06 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Photorhabdus luminescens lectin A (PllA): A new probe for detecting alpha-galactoside-terminating glycoconjugates.
J. Biol. Chem., 292, 2017
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5OFI
 | | PllA lectin, Fluorophore carbohydrate complex | | Descriptor: | 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid, CALCIUM ION, PIIA | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2017-07-11 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Photorhabdus luminescens lectin A (PllA): A new probe for detecting alpha-galactoside-terminating glycoconjugates.
J. Biol. Chem., 292, 2017
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5O28
 | | E. coli FolD apo | | Descriptor: | Bifunctional protein FolD | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2017-05-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The natural product carolacton inhibits folate-dependent C1 metabolism by targeting FolD/MTHFD.
Nat Commun, 8, 2017
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5O22
 | | E. coli FolD in complex with carolacton | | Descriptor: | Bifunctional protein FolD, Carolacton | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2017-05-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The natural product carolacton inhibits folate-dependent C1 metabolism by targeting FolD/MTHFD.
Nat Commun, 8, 2017
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5O2A
 | | FolD Q98H | | Descriptor: | Bifunctional protein FolD | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2017-05-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The natural product carolacton inhibits folate-dependent C1 metabolism by targeting FolD/MTHFD.
Nat Commun, 8, 2017
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3Q2Z
 | | Human Squalene synthase in complex with N-[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetyl]-L-aspartic acid | | Descriptor: | N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-21 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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3Q30
 | | Human Squalene synthase in complex with (2R,3R)-2-Carboxymethoxy-3-[5-(2-naphthalenyl)pentyl]aminocarbonyl-3-[5-(2-naphthalenyl)pentyloxy]propionic acid | | Descriptor: | (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)pentyl]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutanoic acid, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Suzuki, M, Shimizu, H, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-21 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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3ASX
 | | Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | | Descriptor: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Shimizu, H, Suzuki, M, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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3V66
 | | HUMAN SQUALENE SYNTHASE IN COMPLEX WITH 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acetic acid | | Descriptor: | (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Suzuki, M, Ohtsuka, M, Ohki, H, Haginoya, N, Itoh, M, Sugita, K, Usui, H, Ichikawa, M, Higashihashi, N. | | Deposit date: | 2011-12-18 | | Release date: | 2012-12-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of novel tricyclic compounds as squalene synthase inhibitors
Bioorg.Med.Chem., 20, 2012
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7ZOC
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8CY8
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8TU6
 | | CryoEM structure of PI3Kalpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Valverde, R, Shi, H, Holliday, M. | | Deposit date: | 2023-08-15 | | Release date: | 2023-11-15 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.12 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSA
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS8
 | | p85alpha/p110alpha heterodimer H1047R mutant | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSD
 | | Human PI3K p85alpha/p110alpha bound to RLY-2608 | | Descriptor: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSB
 | | Human PI3K p85alpha/p110alpha bound to compound 2 | | Descriptor: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.53 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TSC
 | | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | | Descriptor: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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8TS7
 | | Human PI3K p85alpha/p110alpha | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia.
Cancer Discov, 14, 2024
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