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PDB: 28 件
7R9N
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BU of 7r9n by Molmil
Crystal structure of HPK1 in complex with GNE1858
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ...
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7SIU
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BU of 7siu by Molmil
Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745
分子名称: 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者Longenecker, K.L, Korepanova, A, Qiu, W.
登録日2021-10-14
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.786 Å)
主引用文献The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
8FH4
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BU of 8fh4 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
分子名称: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-13
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.827 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
7L25
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BU of 7l25 by Molmil
HPK1 IN COMPLEX WITH COMPOUND 18
分子名称: 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2020-12-16
公開日2021-03-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
7KAC
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BU of 7kac by Molmil
Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE
分子名称: 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one, Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1
著者Sheriff, S.
登録日2020-09-30
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1).
Acta Crystallogr.,Sect.F, 77, 2021
6CQE
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BU of 6cqe by Molmil
Crystal structure of HPK1 kinase domain S171A mutant
分子名称: Mitogen-activated protein kinase kinase kinase kinase 1
著者Wu, P, Lehoux, I, Mortara, K, Franke, Y, Wang, W.
登録日2018-03-15
公開日2018-12-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.886 Å)
主引用文献Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
8FJZ
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BU of 8fjz by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-20
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
7M0M
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BU of 7m0m by Molmil
HPK1 IN COMPLEX WITH COMPOUND 1
分子名称: 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2021-03-11
公開日2021-04-07
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
8CDW
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CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine
分子名称: Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
著者Musil, D, Toure, M.
登録日2023-02-01
公開日2023-08-16
実験手法X-RAY DIFFRACTION (1.941 Å)
主引用文献Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
8PAR
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BU of 8par by Molmil
Crystal structure of human MAP4K1 with an inhibitor, BAY-405
分子名称: GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine
著者Schaefer, M.
登録日2023-06-08
公開日2024-06-26
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published
7R9T
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BU of 7r9t by Molmil
Crystal structure of HPK1 in complex with compound 17
分子名称: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7M0K
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BU of 7m0k by Molmil
HPK1 IN COMPLEX WITH COMPOUND 1
分子名称: 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2021-03-11
公開日2021-04-07
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
6NG0
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BU of 6ng0 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state.
分子名称: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
著者Johnson, E, McTigue, M, Cronin, C.N.
登録日2018-12-21
公開日2019-05-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
8FKO
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BU of 8fko by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
分子名称: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-21
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
6CQD
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BU of 6cqd by Molmil
Crystal structure of HPK1 in complex with ATP analogue (AMPPNP)
分子名称: MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Wu, P, Lehoux, I, Franke, Y, Mortara, K, Wang, W.
登録日2018-03-14
公開日2018-12-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
6NFY
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BU of 6nfy by Molmil
Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state.
分子名称: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
著者Johnson, E, McTigue, M, Cronin, C.N.
登録日2018-12-21
公開日2019-05-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6CQF
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BU of 6cqf by Molmil
Crystal structure of HPK1 in complex an inhibitor G1858
分子名称: Mitogen-activated protein kinase kinase kinase kinase 1, N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
著者Wu, P, Lehoux, I, Mortara, K, Franke, Y, Chan, B.K, Wang, W.
登録日2018-03-15
公開日2018-12-19
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.246 Å)
主引用文献Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
7R9P
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BU of 7r9p by Molmil
Crystal structure of HPK1 in complex with compound 14
分子名称: 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7L26
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BU of 7l26 by Molmil
HPK1 IN COMPLEX WITH COMPOUND 38
分子名称: 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2020-12-16
公開日2021-03-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
7R9L
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BU of 7r9l by Molmil
Crystal structure of HPK1 in complex with compound 2
分子名称: 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase
著者Wu, P, Lehoux, I, Wang, W.
登録日2021-06-29
公開日2022-01-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.332 Å)
主引用文献Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
7M0L
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BU of 7m0l by Molmil
HPK1 IN COMPLEX WITH COMPOUND 1
分子名称: 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2021-03-11
公開日2021-04-07
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
8EEC
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BU of 8eec by Molmil
Crystal structure of HPK1 citron-homology domain
分子名称: Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1, PHOSPHATE ION
著者Wu, P, Lehoux, I, Wang, W.
登録日2022-09-06
公開日2024-03-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献HPK1 Citron Homology Domain Serves as a Scaffold to Promote Phosphorylation of SLP76
To Be Published
8XN7
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BU of 8xn7 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f
分子名称: 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase kinase kinase kinase 1
著者Huang, W.X, Liu, R, Ding, K.
登録日2023-12-29
公開日2024-04-10
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of 5-aminopyrido[2,3-d]pyrimidin-7(8H)-one derivatives as new hematopoietic progenitor kinase 1 (HPK1) inhibitors.
Eur.J.Med.Chem., 269, 2024
7L24
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BU of 7l24 by Molmil
HPK1 IN COMPLEX WITH COMPOUND 11
分子名称: 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1
著者Lesburg, C.A.
登録日2020-12-16
公開日2021-03-17
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
8PAS
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BU of 8pas by Molmil
Crystal structure of MAP4K1 with a SMOL inhibitor
分子名称: 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1
著者Friberg, A.
登録日2023-06-08
公開日2024-06-26
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405
To Be Published

 

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