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4ID7
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BU of 4id7 by Molmil
ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
Descriptor: Activated CDC42 kinase 1, SULFATE ION, cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
Authors:Jin, M, Wang, J, Kleinberg, A, Kadalbajoo, M, Siu, K, Cooke, A, Bittner, M, Yao, Y, Thelemann, A, Ji, Q, Bhagwat, S, Crew, A.P, Pachter, J, Epstein, D, Mulvihill, M.J.
Deposit date:2012-12-11
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
3PLS
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BU of 3pls by Molmil
RON in complex with ligand AMP-PNP
Descriptor: MAGNESIUM ION, Macrophage-stimulating protein receptor, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Wang, J, Steinbacher, S, Augustin, M, Schreiner, P, Epstein, D, Mulvihill, M.J, Crew, A.P.
Deposit date:2010-11-15
Release date:2010-11-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:The Crystal Structure of a Constitutively Active Mutant RON Kinase Suggests an Intramolecular Autophosphorylation Hypothesis
Biochemistry, 49, 2010
8EQE
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BU of 8eqe by Molmil
Co-crystal structure of PERK with compound 26
Descriptor: (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide, Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Zhu, G, Surman, M.D, Mulvihill, M.J.
Deposit date:2022-10-07
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.559 Å)
Cite:Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
8EQ9
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BU of 8eq9 by Molmil
Co-crystal structure of PERK with compound 11
Descriptor: (2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Zhu, G, Surman, M.D, Mulvihill, M.J.
Deposit date:2022-10-07
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
8EQD
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BU of 8eqd by Molmil
Co-crystal structure of PERK with compound 24
Descriptor: (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Zhu, G, Surman, M.D, Mulvihill, M.J.
Deposit date:2022-10-07
Release date:2022-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
7MF0
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BU of 7mf0 by Molmil
Co-crystal structure of PERK with inhibitor (R)-2-amino-N-cyclopropyl-5-(4-(2-(3,5-difluorophenyl)-2-hydroxyacetamido)-2-methylphenyl)nicotinamide
Descriptor: 2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Wiens, B, Koszelak-Rosenblum, M, Surman, M.D, Zhu, G, Mulvihill, M.J.
Deposit date:2021-04-08
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.809 Å)
Cite:Discovery of 2-amino-3-amido-5-aryl-pyridines as highly potent, orally bioavailable, and efficacious PERK kinase inhibitors.
Bioorg.Med.Chem.Lett., 43, 2021
7NTH
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BU of 7nth by Molmil
Structure of TAK1 in complex with compound 54
Descriptor: 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G.
Deposit date:2021-03-09
Release date:2021-04-07
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7NTI
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BU of 7nti by Molmil
Structure of TAK1 in complex with compound 22
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ...
Authors:Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G.
Deposit date:2021-03-09
Release date:2021-04-07
Last modified:2021-05-05
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
3D94
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BU of 3d94 by Molmil
Crystal structure of the insulin-like growth factor-1 receptor kinase in complex with PQIP
Descriptor: 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine, CALCIUM ION, Insulin-like growth factor 1 receptor beta chain
Authors:Wu, J, Li, W, Miller, W.T, Hubbard, S.R.
Deposit date:2008-05-26
Release date:2008-07-29
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Small-molecule inhibition and activation-loop trans-phosphorylation of the IGF1 receptor
Embo J., 27, 2008
4L3P
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BU of 4l3p by Molmil
Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1
Descriptor: 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera
Authors:Wang, J, Hornberger, K.R, Crew, A.P, Steinbacher, S, Maskos, K, Moertl, M.
Deposit date:2013-06-06
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Bioorg.Med.Chem.Lett., 23, 2013
4L52
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BU of 4l52 by Molmil
Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1
Descriptor: 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera
Authors:Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M.
Deposit date:2013-06-10
Release date:2013-07-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Bioorg.Med.Chem.Lett., 23, 2013
4KNB
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BU of 4knb by Molmil
C-Met in complex with OSI ligand
Descriptor: 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor
Authors:Wang, J, Steinig, A.G, Li, A.H, Chen, X, Dong, H, Ferraro, C, Jin, M, Kadalbajoo, M, Kleinberg, A, Stolz, K.M, Tavares-Greco, P.A, Wang, T, Albertella, M.R, Peng, Y, Crew, L, Kahler, J.
Deposit date:2013-05-09
Release date:2014-04-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases.
Bioorg.Med.Chem.Lett., 23, 2013
4L53
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BU of 4l53 by Molmil
Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1
Descriptor: 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, ...
Authors:Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M.
Deposit date:2013-06-10
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.
Bioorg.Med.Chem.Lett., 23, 2013

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