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4URK
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BU of 4urk by Molmil
PI3Kg in complex with AZD6482
Descriptor: 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM
Authors:Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T.
Deposit date:2014-06-30
Release date:2014-10-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of 9-(1-Phenoxyethyl)-2-Morpholino-4-Oxo-Pyrido[1, 2-A]Pyrimidine-7-Carboxamides as Oral Pi3Kbeta Inhibitors, Useful as Antiplatelet Agents.
Bioorg.Med.Chem.Lett., 24, 2014
4AEL
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BU of 4ael by Molmil
PDE10A in complex with the inhibitor AZ5
Descriptor: 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ...
Authors:Bauer, U, Giordanetto, F, Bauer, M, OMahony, G, Johansson, K.E, Knecht, W, Hartleib-Geschwindner, J, Toppner Carlsson, E, Enroth, C, Sjogren, T.
Deposit date:2012-01-11
Release date:2012-01-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4CFF
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BU of 4cff by Molmil
Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662)
Descriptor: 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, ...
Authors:Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J.
Deposit date:2013-11-14
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.924 Å)
Cite:Structural Basis of Ampk Regulation by Small Molecule Activators.
Nat.Commun., 4, 2013
4CFE
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BU of 4cfe by Molmil
Structure of full length human AMPK in complex with a small molecule activator, a benzimidazole derivative (991)
Descriptor: 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ...
Authors:Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J.
Deposit date:2013-11-14
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.023 Å)
Cite:Structural Basis of Ampk Regulation by Small Molecule Activators.
Nat.Commun., 4, 2013
8G68
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BU of 8g68 by Molmil
Wildtype PTP1b in complex with DES5742
Descriptor: 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G69
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BU of 8g69 by Molmil
Wildtype PTP1b in complex with DES5743
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G65
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BU of 8g65 by Molmil
Wildtype PTP1b in complex with DES4799
Descriptor: 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G67
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BU of 8g67 by Molmil
Wildtype PTP1b in complex with DES4884
Descriptor: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
8G6A
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BU of 8g6a by Molmil
Wildtype PTP1b in complex with DES6016
Descriptor: DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ...
Authors:Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E.
Deposit date:2023-02-14
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
6G5J
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BU of 6g5j by Molmil
Secreted phospholipase A2 type X in complex with ligand
Descriptor: (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Sandmark, J, Oster, L.
Deposit date:2018-03-29
Release date:2018-09-05
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.
ACS Med Chem Lett, 9, 2018
5G3N
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BU of 5g3n by Molmil
Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor.
Descriptor: 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ...
Authors:Sandmark, J, Bodin, C, Hallberg, K.
Deposit date:2016-04-29
Release date:2016-09-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
5G3M
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BU of 5g3m by Molmil
Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor.
Descriptor: 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Sandmark, J, Bodin, C, Hallberg, K.
Deposit date:2016-04-29
Release date:2016-09-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
5OWC
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BU of 5owc by Molmil
Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors
Descriptor: 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D.
Deposit date:2017-08-31
Release date:2018-08-01
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
Acs Med.Chem.Lett., 9, 2018
7QB1
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BU of 7qb1 by Molmil
PPARg in complex with inhibitor
Descriptor: 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid, Peroxisome proliferator-activated receptor gamma, SULFATE ION
Authors:Petersen, J.
Deposit date:2021-11-17
Release date:2022-05-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPAR gamma Phosphorylation.
Acs Med.Chem.Lett., 13, 2022
5OW8
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BU of 5ow8 by Molmil
Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors
Descriptor: 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide, CALCIUM ION, CHLORIDE ION, ...
Authors:Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D.
Deposit date:2017-08-31
Release date:2018-08-01
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
Acs Med.Chem.Lett., 9, 2018
8TU6
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BU of 8tu6 by Molmil
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
8TSC
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BU of 8tsc by Molmil
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
8TSD
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BU of 8tsd by Molmil
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
8TS8
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BU of 8ts8 by Molmil
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
8TSB
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BU of 8tsb by Molmil
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
8TS7
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BU of 8ts7 by Molmil
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
8TS9
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BU of 8ts9 by Molmil
Human PI3K p85alpha/p110alpha H1047R bound to compound 1
Descriptor: 5-[3-fluoro-5-(trifluoromethyl)benzamido]-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 (2.83 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
8TSA
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BU of 8tsa by Molmil
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
4CFH
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BU of 4cfh by Molmil
Structure of an active form of mammalian AMPK
Descriptor: 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ...
Authors:Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J.
Deposit date:2013-11-18
Release date:2013-12-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:Structure of Mammalian Ampk and its Regulation by Adp
Nature, 472, 2011
8T6G
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BU of 8t6g by Molmil
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Descriptor: (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11
Authors:Tang, Y, Nugyen, V, Wilbur, J.D.
Deposit date:2023-06-15
Release date:2023-10-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023

 

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