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2X1N
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BU of 2x1n by Molmil
Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design
Descriptor: 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE, ACE-LEU-ASN-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ...
Authors:Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M, McIntyre, N.A, Griffiths, G, Barnett, A.L, Slawin, A.M.Z, Jackson, W, Thomas, M, Zheleva, D.I, Wang, S, Blake, D.G, Westwood, N.J.
Deposit date:2009-12-31
Release date:2010-02-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Design, Synthesis, and Evaluation of 2-Methyl- and 2-Amino-N-Aryl-4,5-Dihydrothiazolo[4,5-H]Quinazolin-8-Amines as Ring-Constrained 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Cyclin-Dependent Kinase Inhibitors.
J.Med.Chem., 53, 2010
6QF7
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BU of 6qf7 by Molmil
Crystal structures of the recombinant beta-Factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XII, ...
Authors:Pathak, M, Mannal, R, Li, C, Bubacarr, G.K, Badraldin, K.H, Belviso, B.D, Camila, R.B, Dreveny, I, Fischer, P.M, Dekker, L.V, Oliva, M.L.V, Emsley, J.
Deposit date:2019-01-09
Release date:2019-06-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (4 Å)
Cite:Crystal structures of the recombinant beta-factor XIIa protease with bound Thr-Arg and Pro-Arg substrate mimetics.
Acta Crystallogr D Struct Biol, 75, 2019
2UUE
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BU of 2uue by Molmil
REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors
Descriptor: 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID, 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE, CELL DIVISION PROTEIN KINASE 2, ...
Authors:Andrews, M.J, Kontopidis, G, McInnes, C, Plater, A, Innes, L, Cowan, A, Jewsbury, P, Fischer, P.M.
Deposit date:2007-03-02
Release date:2007-03-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Chembiochem, 7, 2006
2V22
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BU of 2v22 by Molmil
REPLACE: A strategy for Iterative Design of Cyclin Binding Groove Inhibitors
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
Authors:Andrews, M.J, Kontopidis, G, McInnes, C, Plater, A, Innes, L, Cowan, A, Jewsbury, P, Fischer, P.M.
Deposit date:2007-05-31
Release date:2008-01-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Replace: A Strategy for Iterative Design of Cyclin- Binding Groove Inhibitors
Chembiochem, 7, 2006
5EI3
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BU of 5ei3 by Molmil
Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Descriptor: Eukaryotic translation initiation factor 4 gamma, Eukaryotic translation initiation factor 4E, SULFATE ION, ...
Authors:Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2015-10-29
Release date:2016-09-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
5EKV
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BU of 5ekv by Molmil
Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Descriptor: 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4E, Eukaryotic translation initiation factor 4E-binding protein 1
Authors:Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2015-11-04
Release date:2016-09-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.61 Å)
Cite:Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
5EHC
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BU of 5ehc by Molmil
Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Descriptor: 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione, Eukaryotic translation initiation factor 4 gamma 1, Eukaryotic translation initiation factor 4E
Authors:Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2015-10-28
Release date:2016-09-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
5EIR
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BU of 5eir by Molmil
Co-crystal structure of eIF4E with nucleotide mimetic inhibitor.
Descriptor: Eukaryotic translation initiation factor 4 gamma 1, Eukaryotic translation initiation factor 4E, SULFATE ION, ...
Authors:Nowicki, M.W, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2015-10-30
Release date:2016-09-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Design of nucleotide-mimetic and non-nucleotide inhibitors of the translation initiation factor eIF4E: Synthesis, structural and functional characterisation.
Eur.J.Med.Chem., 124, 2016
1PXO
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BU of 1pxo by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine
Descriptor: Cell division protein kinase 2, [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Authors:Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXM
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BU of 1pxm by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
Descriptor: 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
Authors:Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXN
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BU of 1pxn by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
Descriptor: 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
Authors:Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXP
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BU of 1pxp by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine
Descriptor: Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Authors:Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
2A0C
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BU of 2a0c by Molmil
Human CDK2 in complex with olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor
Descriptor: 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL, Cell division protein kinase 2
Authors:Krystof, V, McNae, I.W, Walkinshaw, M.D, Fischer, P.M, Muller, P, Vojtesek, B, Orsag, M, Havlicek, L, Strnad, M.
Deposit date:2005-06-16
Release date:2006-01-24
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Antiproliferative activity of olomoucine II, a novel 2,6,9-trisubstituted purine cyclin-dependent kinase inhibitor
Cell.Mol.Life Sci., 62, 2005
2XMY
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BU of 2xmy by Molmil
Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents
Descriptor: 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2
Authors:Wang, S, Griffiths, G, Midgley, C.A, Barnett, A.L, Cooper, M, Grabarek, J, Ingram, L, Jackson, W, Kontopidis, G, McClue, S.J, McInnes, C, McLachlan, J, Meades, C, Mezna, M, Stuart, I, Thomas, M.P, Zheleva, D.I, Lane, D.P, Jackson, R.C, Glover, D.M, Blake, D.G, Fischer, P.M.
Deposit date:2010-07-29
Release date:2010-11-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents
Chem.Biol., 17, 2010
2XNB
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Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents
Descriptor: 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE, CELL DIVISION PROTEIN KINASE 2
Authors:Wang, S, Griffiths, G, Midgley, C.A, Barnett, A.L, Cooper, M, Grabarek, J, Ingram, L, Jackson, W, Kontopidis, G, McClue, S.J, McInnes, C, McLachlan, J, Meades, C, Mezna, M, Stuart, I, Thomas, M.P, Zheleva, D.I, Lane, D.P, Jackson, R.C, Glover, D.M, Blake, D.G, Fischer, P.M.
Deposit date:2010-08-01
Release date:2010-11-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents
Chem.Biol., 17, 2010
2V8W
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BU of 2v8w by Molmil
Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives
Descriptor: EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E-BINDING PROTEIN 1, [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE
Authors:Brown, C.J, Mcnae, I, Fischer, P.M, Walkinshaw, M.D.
Deposit date:2007-08-16
Release date:2007-08-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystallographic and Mass Spectrometric Characterisation of Eif4E with N(7)-Alkylated CAP Derivatives.
J.Mol.Biol., 372, 2007
2V8Y
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Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives
Descriptor: EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E-BINDING PROTEIN 1, P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE
Authors:Brown, C.J, Mcnae, I, Fischer, P.M, Walkinshaw, M.D.
Deposit date:2007-08-16
Release date:2007-08-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystallographic and Mass Spectrometric Characterisation of Eif4E with N(7)-Alkylated CAP Derivatives.
J.Mol.Biol., 372, 2007
2V8X
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Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives
Descriptor: 7-BENZYL GUANINE MONOPHOSPHATE, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E, EUKARYOTIC TRANSLATION INITIATION FACTOR 4E-BINDING PROTEIN 1
Authors:Brown, C.J, Mcnae, I, Fischer, P.M, Walkinshaw, M.D.
Deposit date:2007-08-16
Release date:2007-08-28
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystallographic and Mass Spectrometric Characterisation of Eif4E with N(7)-Alkylated CAP Derivatives.
J.Mol.Biol., 372, 2007
2WFY
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Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design
Descriptor: ARG-ARG-B3L-PHE, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2
Authors:Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M.
Deposit date:2009-04-15
Release date:2009-06-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design.
Chemmedchem, 4, 2009
2WEV
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BU of 2wev by Molmil
Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design
Descriptor: ARG-ARG-B3L-MEA, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ...
Authors:Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M.
Deposit date:2009-04-01
Release date:2009-06-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Truncation and Optimisation of Peptide Inhibitors of Cyclin-Dependent Kinase 2-Cyclin a Through Structure-Guided Design.
Chemmedchem, 4, 2009
2WHB
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BU of 2whb by Molmil
Truncation and Optimisation of Peptide Inhibitors of CDK2, Cyclin A Through Structure Guided Design
Descriptor: ARG-ARG-L3O-PFF, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2
Authors:Kontopidis, G, Andrews, M.J, McInnes, C, Plater, A, Innes, L, Renachowski, S, Cowan, A, Fischer, P.M.
Deposit date:2009-05-03
Release date:2009-06-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Truncation and optimisation of peptide inhibitors of cyclin-dependent kinase 2-cyclin a through structure-guided design.
Chemmedchem, 4, 2009
2C5N
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Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Authors:Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2005-10-30
Release date:2006-03-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5V
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Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Descriptor: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ...
Authors:Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2005-11-02
Release date:2006-03-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5Y
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DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Descriptor: CELL DIVISION PROTEIN KINASE 2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
Authors:Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2005-11-03
Release date:2006-03-01
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006
2C5O
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Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Descriptor: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2
Authors:Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M.
Deposit date:2005-10-30
Release date:2006-03-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design.
Chem.Biol., 13, 2006

 

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