6G6W
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HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
Authors:Segarra, V., Hernandez, B., Jestel, A., Mortel, M., Nagel, S.
Deposit date:2018-04-03
Release date:2018-11-07
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases.
J. Med. Chem., 2018
6DGT
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SELECTIVE PI3K BETA INHIBITOR BOUND TO PI3K DELTA
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
Authors:Somoza, J., Villasenor, A., McGrath, M.
Deposit date:2018-05-18
Release date:2018-08-01
Last modified:2018-08-22
Method:X-RAY DIFFRACTION (2.601 Å)
Cite:Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
6C1S
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PHOSPHOINOSITIDE 3-KINASE GAMMA BOUND TO AN PYRROLOPYRIDINONE INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, {4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile, SULFATE ION
Authors:Jacobs, M.D., Griffin, J.P.
Deposit date:2018-01-05
Release date:2018-06-27
Last modified:2018-07-11
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
J. Med. Chem., 61, 2018
6FTN
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MPI3KD IN COMPLEX WITH AZ2
Descriptor:Phosphor inositol 3 kinase, ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
Authors:Petersen, J.
Deposit date:2018-02-22
Release date:2018-06-20
Last modified:2018-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Highly Isoform Selective Orally Bioavailable Phosphoinositide 3-Kinase (PI3K)-gamma Inhibitors.
J. Med. Chem., 61, 2018
6GQ7
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PI3KG IN COMPLEX WITH INH
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
Authors:Petersen, J.
Deposit date:2018-06-07
Release date:2018-06-20
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:PI3Kg IN COMPLEX WITH INH
To Be Published
5XGH
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CRYSTAL STRUCTURE OF PI3K COMPLEX WITH AN INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, ...
Authors:Song, K., Yang, X., Zhao, Y., Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
5XGI
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CRYSTAL STRUCTURE OF PI3K COMPLEX WITH AN INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol, ...
Authors:Song, K., Yang, X., Zhao, Y., Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
5XGJ
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CRYSTAL STRUCTURE OF PI3K COMPLEX WITH AN INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol, ...
Authors:Song, K., Yang, X., Zhao, Y., Jian, Z.
Deposit date:2017-04-13
Release date:2018-04-25
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structure of PI3K complex with an inhibitor
To Be Published
6EZ6
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PI3 KINASE DELTA IN COMPLEX WITH METHYL 5-(4-(5-((4-ISOPROPYLPIPERAZIN-1-YL)METHYL)OXAZOL-2-YL)-1H-INDAZOL-6-YL)-2-METHOXYNICOTINATE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
Authors:Convery, M.A., Campos, S., Dalton, S.E.
Deposit date:2017-11-14
Release date:2017-12-27
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition.
J. Am. Chem. Soc., 140, 2018
6EYZ
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PI3 KINASE DELTA IN COMPLEX WITH 4-FLUOROPHENYL 5-(4-(5-((4-ISOPROPYLPIPERAZIN-1-YL)METHYL)OXAZOL-2-YL)-1H-INDAZOL-6-YL)-2-METHOXYNICOTINATE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
Authors:Convery, M.A., Campos, S., Dalton, S.E.
Deposit date:2017-11-13
Release date:2017-12-20
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Selectively Targeting the Kinome-Conserved Lysine of PI3K delta as a General Approach to Covalent Kinase Inhibition.
J. Am. Chem. Soc., 140, 2018
6AUD
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PI3K-GAMMA K802T IN COMPLEX WITH CPD 8 10-((1-(TERT-BUTYL)PIPERIDIN-4-YL)SULFINYL)-2-(1-ISOPROPYL-1H-1,2,4-TRIAZOL-5-YL)-5,6-DIHYDROBENZO[F]IMIDAZO[1,2-D][1,4]OXAZEPINE
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
Authors:Murray, J.M., Ultsch, M.
Deposit date:2017-08-31
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.015 Å)
Cite:Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
5O83
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DISCOVERY OF CDZ173 (LENIOLISIB), REPRESENTING A STRUCTURALLY NOVEL CLASS OF PI3K DELTA-SELECTIVE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Leniolisib
Authors:Gutmann, S., Rummel, G., Shrestha, B.
Deposit date:2017-06-12
Release date:2017-09-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors.
ACS Med Chem Lett, 8, 2017
5NGB
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X-RAY DIFFRACTION CRYSTAL STRUCTURE OF THE MURINE PI3K P110DELTA IN COMPLEX WITH A PAN INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
Authors:Berndt, A., Williams, R.L.
Deposit date:2017-03-17
Release date:2017-09-13
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of a Potent Phosphoinositide 3-Kinase Pan Inhibitor Displaying a Strategic Carboxylic Acid Group and Development of Its Prodrugs.
ChemMedChem, 12, 2017
5OQ4
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PQR309 - A POTENT, BRAIN-PENETRANT, ORALLY BIOAVAILABLE, PAN-CLASS I PI3K/MTOR INHIBITOR AS CLINICAL CANDIDATE IN ONCOLOGY
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION
Authors:Williams, R.L., Zhang, X.
Deposit date:2017-08-10
Release date:2017-09-06
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PQR309), a Potent, Brain-Penetrant, Orally Bioavailable, Pan-Class I PI3K/mTOR Inhibitor as Clinical Candidate in Oncology.
J. Med. Chem., 60, 2017
5KAE
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CRYSTAL STRUCTURE OF HUMAN PI3K-GAMMA IN COMPLEX WITH QUINOLINE-CONTAINING INHIBITOR 5G
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
Authors:Whittington, D.A., Tang, J., Yakowec, P.
Deposit date:2016-06-01
Release date:2017-06-21
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430
To Be Published
5NCY
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MPI3KD IN COMPLEX WITH INH1
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 1,2-ETHANEDIOL, SULFATE ION, ...
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
5NCZ
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MPI3KD IN COMPLEX WITH INH1
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
5UK8
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THE CO-STRUCTURE OF (R)-4-(6-(1-(CYCLOPROPYLSULFONYL)CYCLOPROPYL)-2-(1H-INDOL-4-YL)PYRIMIDIN-4-YL)-3-METHYLMORPHOLINE AND A RATIONALLY DESIGNED PI3K-ALPHA MUTANT THAT MIMICS ATR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine
Authors:Knapp, M.S., Mamo, M., Elling, R.A.
Deposit date:2017-01-20
Release date:2017-06-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5VLR
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CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
Authors:Sack, J.S.
Deposit date:2017-04-26
Release date:2017-06-07
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
5UKJ
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THE CO-STRUCTURE OF N,N-DIMETHYL-4-[(6R)-6-METHYL-5-(1H-PYRROLO[2,3- B]PYRIDIN-4-YL)-4,5,6,7-TETRAHYDROPYRAZOLO[1,5- A]PYRAZIN-3-YL]BENZENESULFONAMIDE AND A RATIONALLY DESIGNED PI3K-ALPHA MUTANT THAT MIMICS ATR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
Authors:Knapp, M.S., Elling, R.A., Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5UL1
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THE CO-STRUCTURE OF 3-AMINO-6-(4-((1-(DIMETHYLAMINO)PROPAN-2-YL)SULFONYL)PHENYL)-N-PHENYLPYRAZINE-2-CARBOXAMIDE AND A RATIONALLY DESIGNED PI3K-ALPHA MUTANT THAT MIMICS ATR
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
Authors:Knapp, M.S., Elling, R.A., Mamo, M.
Deposit date:2017-01-23
Release date:2017-05-10
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5T23
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PI3KG IN COMPLEX WITH 5D
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
Authors:Petersen, J., Terstige, I., Perry, M., Svensson, T., Tyrchan, C., Lindmark, H., Oster, L.
Deposit date:2016-08-23
Release date:2017-04-19
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T27
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MPI3KD IN COMPLEX WITH 5D
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
Authors:Petersen, J., Terstige, I., Perry, M., Svensson, T., Tyrchan, C., Lindmark, H., Oster, L.
Deposit date:2016-08-23
Release date:2017-04-19
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2B
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MPI3KD IN COMPLEX WITH 5E
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
Authors:Petersen, J., Terstige, I., Perry, M., Svensson, T., Tyrchan, C., Lindmark, H., Oster, L.
Deposit date:2016-08-23
Release date:2017-04-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5T2D
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MPI3KD IN COMPLEX WITH 7J
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide
Authors:Petersen, J., Terstige, I., Perry, M., Svensson, T., Tyrchan, C., Lindmark, H., Oster, L.
Deposit date:2016-08-23
Release date:2017-04-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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