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3FZK
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BU of 3fzk by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, ...
Authors:Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
7NB7
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BU of 7nb7 by Molmil
Structure of Mcl-1 complex with compound 6b
Descriptor: (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
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
7NB4
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BU of 7nb4 by Molmil
Structure of Mcl-1 complex with compound 1
Descriptor: (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, ...
Authors:Dokurno, P, Surgenor, A.E, Kotschy, A.
Deposit date:2021-01-25
Release date:2021-10-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
2UZB
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BU of 2uzb by Molmil
Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor
Descriptor: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2
Authors:Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E.
Deposit date:2007-04-27
Release date:2007-06-26
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
2UZD
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BU of 2uzd by Molmil
Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor
Descriptor: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2
Authors:Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E.
Deposit date:2007-04-27
Release date:2007-06-26
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
6YBK
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BU of 6ybk by Molmil
Structure of MBP-Mcl-1 in complex with compound 4d
Descriptor: (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, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBL
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BU of 6ybl by Molmil
Structure of MBP-Mcl-1 in complex with compound 9m
Descriptor: (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
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBJ
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BU of 6ybj by Molmil
Structure of MBP-Mcl-1 in complex with compound 3e
Descriptor: (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, ...
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
6YBG
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BU of 6ybg by Molmil
Structure of Mcl-1 in complex with compound 2g
Descriptor: (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
Authors:Dokurno, P, Surgenor, A.E, Murray, J.B.
Deposit date:2020-03-17
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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
Descriptor: 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3LDO
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BU of 3ldo by Molmil
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP
Descriptor: 78 kDa glucose-regulated protein, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-01-13
Release date:2011-01-26
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3M3Z
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BU of 3m3z by Molmil
Crystal structure of HSC70/BAG1 in complex with small molecule inhibitor
Descriptor: 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
Authors:Dokurno, P, Surgenor, A.E, Shaw, T, Macias, A.T, Massey, A.J, Williamson, D.S.
Deposit date:2010-03-10
Release date:2011-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity.
J.Med.Chem., 54, 2011
3ODK
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BU of 3odk by Molmil
Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution
Descriptor: 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Authors:Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D.
Deposit date:2010-08-11
Release date:2010-10-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution.
Bioorg.Med.Chem.Lett., 20, 2010
6TMP
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BU of 6tmp by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.076 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN0
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BU of 6tn0 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN4
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BU of 6tn4 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.274 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMQ
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BU of 6tmq by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.112 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMZ
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BU of 6tmz by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN2
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BU of 6tn2 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.768 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN5
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BU of 6tn5 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Method:X-RAY DIFFRACTION (1.165 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
1Y8Y
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BU of 1y8y by Molmil
Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor
Descriptor: (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2
Authors: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.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.996 Å)
Cite: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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BU of 1y91 by Molmil
Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor
Descriptor: 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2
Authors: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.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
3FZL
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BU of 3fzl by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ...
Authors:Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZM
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BU of 3fzm by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
Authors:Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZH
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BU of 3fzh by Molmil
Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors
Descriptor: (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein
Authors:Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009

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