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PDB: 18 件
3QCQ
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BU of 3qcq by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine
分子名称: 3-phosphoinositide-dependent protein kinase 1, 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine, GLYCEROL, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCY
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BU of 3qcy by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide
分子名称: (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCX
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BU of 3qcx by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine
分子名称: 3-phosphoinositide-dependent protein kinase 1, 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine, GLYCEROL, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2011-11-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD3
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BU of 3qd3 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate
分子名称: 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD4
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BU of 3qd4 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate
分子名称: 3-phosphoinositide-dependent protein kinase 1, SULFATE ION, tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCS
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BU of 3qcs by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine
分子名称: 3-phosphoinositide-dependent protein kinase 1, 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine, GLYCEROL, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (2.487 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD0
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BU of 3qd0 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide
分子名称: (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
著者Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
登録日2011-01-17
公開日2011-03-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
2N4V
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BU of 2n4v by Molmil
NMR structure of Fbp28 WW domain T456D mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
2N4S
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BU of 2n4s by Molmil
NMR structure of Fbp28 WW domain L453E mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
2N4W
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BU of 2n4w by Molmil
NMR structure of Fbp28 WW domain T456Y mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
2N4T
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BU of 2n4t by Molmil
NMR structure of Fbp28 WW domain L453W mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
2N4U
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BU of 2n4u by Molmil
NMR structure of Fbp28 WW domain E454Y mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
2N4R
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BU of 2n4r by Molmil
NMR structure of Fbp28 WW domain L453D mutant
分子名称: Transcription elongation regulator 1
著者Medina, J, Macias, M, Martin-Malpartida, P, Scheraga, H.A.
登録日2015-07-01
公開日2015-10-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Preventing fibril formation of a protein by selective mutation.
Proc.Natl.Acad.Sci.USA, 112, 2015
6DXK
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BU of 6dxk by Molmil
Glucocorticoid Receptor in complex with Compound 11
分子名称: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor
著者Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S.
登録日2018-06-29
公開日2018-10-03
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).
J. Med. Chem., 61, 2018
4JV9
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BU of 4jv9 by Molmil
Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
分子名称: (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C.
登録日2013-03-25
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVE
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BU of 4jve by Molmil
Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
分子名称: (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2
著者Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C.
登録日2013-03-25
公開日2013-05-01
最終更新日2013-06-05
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JV7
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BU of 4jv7 by Molmil
Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
分子名称: (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C.
登録日2013-03-25
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013
4JVR
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BU of 4jvr by Molmil
Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
分子名称: (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2
著者Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C.
登録日2013-03-26
公開日2013-05-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors.
J.Med.Chem., 56, 2013

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