Author results

1T3P
  • Download 1t3p
  • View 1t3p
Molmil generated image of 1t3p
HALF-SANDWICH ARENE RUTHENIUM(II)-ENZYME COMPLEX
Descriptor:Lysozyme C, CHLORIDE ION, SODIUM ION, ...
Authors:McNae, I.W., Fishburne, K., Habtemariam, A., Hunter, T.M., Melchart, M., Wang, F., Walkinshaw, M.D., Sadler, P.J.
Deposit date:2004-04-27
Release date:2005-07-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Half-sandwich arene ruthenium(II)-enzyme complex
CHEM.COMMUN.(CAMB.), 16, 2004
3F5M
  • Download 3f5m
  • View 3f5m
Molmil generated image of 3f5m
CRYSTAL STRUCTURE OF ATP-BOUND PHOSPHOFRUCTOKINASE FROM TRYPANOSOMA BRUCEI
Descriptor:6-phospho-1-fructokinase (ATP-dependent phosphofructokinase), ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:McNae, I.W., Martinez-Oyanedel, J., Keillor, J.W., Michels, P.A.M., Fothergill-Gilmore, L.A., Walkinshaw, M.D.
Deposit date:2008-11-04
Release date:2008-11-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases.
J.Mol.Biol., 385, 2009
4N1M
  • Download 4n1m
  • View 4n1m
Molmil generated image of 4n1m
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH GLYPRO.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, GLYCINE, PROLINE
Authors:Mcnae, I.W., Patterson, A., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1N
  • Download 4n1n
  • View 4n1n
Molmil generated image of 4n1n
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH BENZAMIDE.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, BENZAMIDE
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1O
  • Download 4n1o
  • View 4n1o
Molmil generated image of 4n1o
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH SACCHARIN.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1P
  • Download 4n1p
  • View 4n1p
Molmil generated image of 4n1p
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH PICOLINAMIDE.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, pyridine-2-carboxamide
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1Q
  • Download 4n1q
  • View 4n1q
Molmil generated image of 4n1q
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH CYCLOHEXANECARBOXAMIDE.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, cyclohexanecarboxamide
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1R
  • Download 4n1r
  • View 4n1r
Molmil generated image of 4n1r
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH BENZENESULFONOHYDRAZIDE.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, benzenesulfonohydrazide
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Last modified:2015-08-19
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
4N1S
  • Download 4n1s
  • View 4n1s
Molmil generated image of 4n1s
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH BENZOHYDRAZIDE.
Descriptor:Peptidyl-prolyl cis-trans isomerase A, benzohydrazide
Authors:Mcnae, I.W., Dornan, J., Walkinshaw, M.D.
Deposit date:2013-10-04
Release date:2015-08-12
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Mapping the binding surface of Cyclophilin A.
To be Published
2H9J
  • Download 2h9j
  • View 2h9j
Molmil generated image of 2h9j
STRUCTURE OF HEN EGG WHITE LYSOZYME SOAKED WITH NI2-XYLYLBICYCLAM
Descriptor:Lysozyme C, CHLORIDE ION, SODIUM ION, ...
Authors:McNae, I.W., Hunter, T.M., Sadler, P.J., Walkinshaw, M.D.
Deposit date:2006-06-10
Release date:2007-04-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Configurations of nickel-cyclam antiviral complexes and protein recognition.
Chemistry, 13, 2007
2H9K
  • Download 2h9k
  • View 2h9k
Molmil generated image of 2h9k
STRUCTURE OF HEN EGG WHITE LYSOZYME SOAKED WITH NI-CYCLAM
Descriptor:Lysozyme C, CHLORIDE ION, SODIUM ION, ...
Authors:McNae, I.W., Hunter, T.M., Sadler, P.J., Walkinshaw, M.D.
Deposit date:2006-06-10
Release date:2007-04-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Configurations of nickel-cyclam antiviral complexes and protein recognition.
Chemistry, 13, 2007
3FJP
  • Download 3fjp
  • View 3fjp
Molmil generated image of 3fjp
APO STRUCTURE OF BIOTIN PROTEIN LIGASE FROM AQUIFEX AEOLICUS
Descriptor:Biotin [acetyl-CoA-carboxylase] ligase, SULFATE ION
Authors:McNae, I.W., Tron, C.M., Baxter, R.L., Walkinshaw, M.D., Campopiano, D.J.
Deposit date:2008-12-15
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity
J.Mol.Biol., 387, 2009
3PJ8
  • Download 3pj8
  • View 3pj8
Molmil generated image of 3pj8
STRUCTURE OF CDK2 IN COMPLEX WITH A PYRAZOLO[4,3-D]PYRIMIDINE BIOISOSTERE OF ROSCOVITINE.
Descriptor:Cell division protein kinase 2, (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino}butan-1-ol
Authors:McNae, I.W., Jorda, R., Havlicek, L., Strnad, M., Voller, J., Walkinshaw, M.D., Krystof, V.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Pyrazolo[4,3-d]pyrimidine Bioisostere of Roscovitine: Evaluation of a Novel Selective Inhibitor of Cyclin-Dependent Kinases with Antiproliferative Activity.
J.Med.Chem., 54, 2011
5LUD
  • Download 5lud
  • View 5lud
Molmil generated image of 5lud
STRUCTURE OF CYCLOPHILIN A IN COMPLEX WITH 2,3-DIAMINOPYRIDINE
Descriptor:Peptidyl-prolyl cis-trans isomerase, pyridine-2,3-diamine
Authors:McNae, I.W., Nowicki, M.W., Blackburn, E.A., Wear, M.A., Walkinshaw, M.D.
Deposit date:2016-09-08
Release date:2017-04-05
Last modified:2017-04-19
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Thermo-kinetic analysis space expansion for cyclophilin-ligand interactions - identification of a new nonpeptide inhibitor using BiacoreTM T200.
FEBS Open Bio, 7, 2017
6GG4
  • Download 6gg4
  • View 6gg4
Molmil generated image of 6gg4
CRYSTAL STRUCTURE OF M2 PYK IN COMPLEX WITH PHENYALANINE.
Descriptor:Pyruvate kinase PKM, PHOSPHATE ION, PHENYLALANINE, ...
Authors:McNae, I.W., Yuan, M., Walkinshaw, M.D.
Deposit date:2018-05-02
Release date:2018-05-23
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
6GG5
  • Download 6gg5
  • View 6gg5
Molmil generated image of 6gg5
CRYSTAL STRUCTURE OF M2 PYK IN COMPLEX WITH TRYPTOPHAN.
Descriptor:Pyruvate kinase PKM, PHOSPHATE ION, TRYPTOPHAN, ...
Authors:McNae, I.W., Yuan, M., Walkinshaw, M.D.
Deposit date:2018-05-02
Release date:2018-05-23
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
6GG6
  • Download 6gg6
  • View 6gg6
Molmil generated image of 6gg6
CRYSTAL STRUCTURE OF M2 PYK IN COMPLEX WITH SERINE.
Descriptor:Pyruvate kinase PKM, POTASSIUM ION, MAGNESIUM ION, ...
Authors:McNae, I.W., Yuan, M., Walkinshaw, M.D.
Deposit date:2018-05-02
Release date:2018-05-23
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor.
Biochem. J., 475, 2018
1YIK
  • Download 1yik
  • View 1yik
Molmil generated image of 1yik
STRUCTURE OF HEN EGG WHITE LYSOZYME SOAKED WITH CU-CYCLAM
Descriptor:Lysozyme C, CHLORIDE ION, SODIUM ION, ...
Authors:Hunter, T.M., McNae, I.W., Liang, X., Bella, J., Parsons, S., Walkinshaw, M.D., Sadler, P.J.
Deposit date:2005-01-12
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme
Proc.Natl.Acad.Sci.Usa, 102, 2005
1YIL
  • Download 1yil
  • View 1yil
Molmil generated image of 1yil
STRUCTURE OF HEN EGG WHITE LYSOZYME SOAKED WITH CU2-XYLYLBICYCLAM
Descriptor:Lysozyme C, CHLORIDE ION, SODIUM ION, ...
Authors:Hunter, T.M., McNae, I.W., Liang, X., Bella, J., Parsons, S., Walkinshaw, M.D., Sadler, P.J.
Deposit date:2005-01-12
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme
Proc.Natl.Acad.Sci.Usa, 102, 2005
2A0C
  • Download 2a0c
  • View 2a0c
Molmil generated image of 2a0c
HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II, A NOVEL 2,6,9-TRISUBSTITUTED PURINE CYCLIN-DEPENDENT KINASE INHIBITOR
Descriptor:Cell division protein kinase 2, 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
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:2011-07-13
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
2HIG
  • Download 2hig
  • View 2hig
Molmil generated image of 2hig
CRYSTAL STRUCTURE OF PHOSPHOFRUCTOKINASE APOENZYME FROM TRYPANOSOMA BRUCEI.
Descriptor:6-phospho-1-fructokinase, SODIUM ION
Authors:Martinez-Oyanedel, J., McNae, I.W., Fothergill-Gilmore, L.A., Walkinshaw, M.D.
Deposit date:2006-06-29
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The First Crystal Structure of Phosphofructokinase from a Eukaryote: Trypanosoma brucei.
J.Mol.Biol., 366, 2007
2QIJ
  • Download 2qij
  • View 2qij
Molmil generated image of 2qij
HEPATITIS B CAPSID PROTEIN WITH AN N-TERMINAL EXTENSION MODELLED INTO 8.9 A DATA.
Descriptor:Core antigen
Authors:Tan, W.S., McNae, I.W., Ho, K.L., Walkinshaw, M.D.
Deposit date:2007-07-04
Release date:2007-12-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (8.9 Å)
Cite:Crystallization and X-ray analysis of the T = 4 particle of hepatitis B capsid protein with an N-terminal extension.
Acta Crystallogr.,Sect.F, 63, 2007
3C2I
  • Download 3c2i
  • View 3c2i
Molmil generated image of 3c2i
THE CRYSTAL STRUCTURE OF METHYL-CPG BINDING DOMAIN OF HUMAN MECP2 IN COMPLEX WITH A METHYLATED DNA SEQUENCE FROM BDNF
Descriptor:Methyl-CpG-binding protein 2, DNA (5'-D(*DTP*DCP*DTP*DGP*DGP*DAP*DAP*(5CM)P*DGP*DGP*DAP*DAP*DTP*DTP*DCP*DTP*DTP*DCP*DTP*DA)-3'), DNA (5'-D(*DAP*DTP*DAP*DGP*DAP*DAP*DGP*DAP*DAP*DTP*DTP*DCP*(5CM)P*DGP*DTP*DTP*DCP*DCP*DAP*DG)-3')
Authors:Ho, K.L., McNae, I.W., Schmiedeberg, L., Klose, R.J., Bird, A.P., Walkinshaw, M.D.
Deposit date:2008-01-25
Release date:2008-05-13
Last modified:2017-01-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:MeCP2 binding to DNA depends upon hydration at methyl-CpG
Mol.Cell, 29, 2008
3EFR
  • Download 3efr
  • View 3efr
Molmil generated image of 3efr
BIOTIN PROTEIN LIGASE R40G MUTANT FROM AQUIFEX AEOLICUS IN COMPLEX WITH BIOTIN
Descriptor:Biotin [acetyl-CoA-carboxylase] ligase, BIOTIN, SULFATE ION
Authors:Tron, C.M., McNae, I.W., Walkinshaw, M.D., Baxter, R.L., Campopiano, D.J.
Deposit date:2008-09-10
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity
J.Mol.Biol., 387, 2009
3EFS
  • Download 3efs
  • View 3efs
Molmil generated image of 3efs
BIOTIN PROTEIN LIGASE FROM AQUIFEX AEOLICUS IN COMPLEX WITH BIOTIN AND ATP
Descriptor:Biotin [acetyl-CoA-carboxylase] ligase, ADENOSINE-5'-TRIPHOSPHATE, BIOTIN, ...
Authors:Tron, C.M., McNae, I.W., Walkinshaw, M.D., Baxter, R.L., Campopiano, D.J.
Deposit date:2008-09-10
Release date:2009-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and functional studies of the biotin protein ligase from Aquifex aeolicus reveal a critical role for a conserved residue in target specificity
J.Mol.Biol., 387, 2009
<123>