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PDB: 141 件

3KAG
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Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
分子名称: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
著者Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
登録日2009-10-19
公開日2009-12-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KCE
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Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
分子名称: 5-methyl-1H-indole-2-carboxylic acid, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
著者Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D.
登録日2009-10-21
公開日2009-12-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
7NB7
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Structure of Mcl-1 complex with compound 6b
分子名称: (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2021-01-25
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
7NB4
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Structure of Mcl-1 complex with compound 1
分子名称: (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ...
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2021-01-25
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
1Y8Y
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Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor
分子名称: (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2
著者Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E.
登録日2004-12-14
公開日2005-02-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.996 Å)
主引用文献Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
1Y91
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Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor
分子名称: 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2
著者Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E.
登録日2004-12-14
公開日2005-02-08
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
6YBK
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Structure of MBP-Mcl-1 in complex with compound 4d
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
著者Dokurno, P, Surgenor, A.E, Murray, J.B.
登録日2020-03-17
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBL
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Structure of MBP-Mcl-1 in complex with compound 9m
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Surgenor, A.E, Murray, J.B.
登録日2020-03-17
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBG
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Structure of Mcl-1 in complex with compound 2g
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Surgenor, A.E, Murray, J.B.
登録日2020-03-17
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBJ
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Structure of MBP-Mcl-1 in complex with compound 3e
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ...
著者Dokurno, P, Surgenor, A.E, Murray, J.B.
登録日2020-03-17
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6QYL
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Structure of MBP-Mcl-1 in complex with compound 8a
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ...
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZ8
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Structure of Mcl-1 in complex with compound 10d
分子名称: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QYK
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Structure of MBP-Mcl-1 in complex with compound 7a
分子名称: (2~{R})-2-[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZ6
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Structure of Mcl-1 in complex with compound 8b
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QYN
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Structure of MBP-Mcl-1 in complex with compound 10d
分子名称: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QYP
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Structure of Mcl-1 in complex with compound 13
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZ5
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Structure of Mcl-1 in complex with compound 8a
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QYO
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Structure of MBP-Mcl-1 in complex with compound 18a
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-09
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZ7
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Structure of MBP-Mcl-1 in complex with compound 8b
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ...
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QZB
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Structure of Mcl-1 in complex with compound 8d
分子名称: (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-11
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
6QXJ
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BU of 6qxj by Molmil
Structure of MBP-Mcl-1 in complex with compound 6a
分子名称: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ...
著者Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A.
登録日2019-03-07
公開日2019-08-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
3LDN
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BU of 3ldn by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in apo form
分子名称: 78 kDa glucose-regulated protein
著者Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
登録日2010-01-13
公開日2011-01-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDQ
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BU of 3ldq by Molmil
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
分子名称: 8-[(quinolin-2-ylmethyl)amino]adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
著者Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
登録日2010-01-13
公開日2011-01-26
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDP
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BU of 3ldp by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor
分子名称: 78 kDa glucose-regulated protein, 8-[(quinolin-2-ylmethyl)amino]adenosine
著者Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
登録日2010-01-13
公開日2011-01-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDL
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BU of 3ldl by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP
分子名称: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION
著者Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
登録日2010-01-13
公開日2011-01-26
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011

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