Author results

1UZ2
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THE CYS121SER MUTANT OF BETA-LACTOGLOBULIN
Descriptor:BETA-LACTOGLOBULIN
Authors:McNae, I., Jayat, D., Haertle, T., Holt, C., Sawyer, L.
Deposit date:2004-03-03
Release date:2004-05-20
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A recombinant C121S mutant of bovine beta-lactoglobulin is more susceptible to peptic digestion and to denaturation by reducing agents and heating.
Biochemistry, 43, 2004
1PXM
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
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:2011-07-13
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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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
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:2011-07-13
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
1PXO
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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:2011-07-13
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
1PXP
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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:2011-07-13
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
1PW2
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APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2
Descriptor:Cell division protein kinase 2
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-06-30
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop.
Structure, 11, 2003
1PXI
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
Descriptor:Cell division protein kinase 2, 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXJ
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
Descriptor:Cell division protein kinase 2, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXK
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMINOFORMAMIDE
Descriptor:Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXL
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
Descriptor:Cell division protein kinase 2, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
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:2019-04-03
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
2C5O
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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, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
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:2011-07-13
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:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2, ...
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:2017-02-08
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
2C5X
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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, 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:2019-04-03
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
2V8W
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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, [[(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:2011-07-13
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
2V8X
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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, 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:2011-07-13
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:2011-07-13
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
3I2Z
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STRUCTURE OF COLD SHOCK PROTEIN E FROM SALMONELLA TYPHIMURIUM
Descriptor:RNA chaperone, negative regulator of cspA transcription
Authors:Morgan, H.P., McNae, I., Wear, M.A., Gallagher, M., Walkinshaw, M.D.
Deposit date:2009-06-30
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystallization and X-ray structure of cold-shock protein E from Salmonella typhimurium
Acta Crystallogr.,Sect.F, 65, 2009
4WJ8
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HUMAN PYRUVATE KINASE M2 MUTANT C424A
Descriptor:Pyruvate kinase PKM, OXALIC ACID, BETA-FRUCTOSE-1,6-DIPHOSPHATE, ...
Authors:Mitchell, T., Yuan, M., McNae, I., Morgan, H., Walkinshaw, M.D.
Deposit date:2014-09-29
Release date:2015-09-30
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Human Pyruvate Kinase M2 Mutant C424A
To Be Published
5NOQ
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STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH 3-CHLOROPYRIDIN-2-AMINE
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 3-chloranylpyridin-2-amine
Authors:Georgiou, C., Mcnae, I.W., Ioannidis, H., Julien, M., Walkinshaw, M.D.
Deposit date:2017-04-13
Release date:2017-07-12
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
5NOR
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STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH 3-METHYLPYRIDIN-2-AMINE
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 3-methylpyridin-2-amine
Authors:Georgiou, C., Mcnae, I.W., Ioannidis, H., Julien, M., Walkinshaw, M.D.
Deposit date:2017-04-13
Release date:2017-07-12
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
5NOS
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STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH 3-AMINO-1H-PYRIDIN-2-ONE
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 5-azanyl-3~{H}-pyridin-6-one
Authors:Georgiou, C., Mcnae, I.W., Ioannidis, H., Julien, M., Walkinshaw, M.D.
Deposit date:2017-04-13
Release date:2017-07-12
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
5NOT
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STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH 4-CHLOROPYRIMIDIN-5-AMINE
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 4-chloranylpyrimidin-5-amine
Authors:Georgiou, C., Mcnae, I.W., Ioannidis, H., Julien, M., Walkinshaw, M.D.
Deposit date:2017-04-13
Release date:2017-07-12
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
5NOU
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STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH HEXAHYDROPYRIMIDIN-2-ONE
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 1,3-diazinan-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Georgiou, C., Mcnae, I.W., Ioannidis, H., Julien, M., Walkinshaw, M.D.
Deposit date:2017-04-13
Release date:2017-07-12
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders.
J. Mol. Biol., 429, 2017
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