Author results

3PYY
  • Download 3pyy
  • View 3pyy
Molmil generated image of 3pyy
DISCOVERY AND CHARACTERIZATION OF A CELL-PERMEABLE, SMALL-MOLECULE C-ABL KINASE ACTIVATOR THAT BINDS TO THE MYRISTOYL BINDING SITE
Descriptor:V-abl Abelson murine leukemia viral oncogene homolog 1 isoform b variant, SULFATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, ...
Authors:Yang, J., Campobasso, N., Biju, M.P., Fisher, K., Pan, X.Q., Cottom, J., Galbraith, S., Ho, T., Zhang, H., Hong, X., Ward, P., Hofmann, G., Siegfried, B.
Deposit date:2010-12-13
Release date:2011-03-09
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site.
Chem.Biol., 18, 2011
4JGI
  • Download 4jgi
  • View 4jgi
Molmil generated image of 4jgi
1.5 ANGSTROM CRYSTAL STRUCTURE OF A NOVEL COBALAMIN-BINDING PROTEIN FROM DESULFITOBACTERIUM HAFNIENSE DCB-2
Descriptor:Putative uncharacterized protein, CO-METHYLCOBALAMIN
Authors:Sjuts, H., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2013-03-01
Release date:2013-08-07
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the cobalamin-binding protein of a putative O-demethylase from Desulfitobacterium hafniense DCB-2.
Acta Crystallogr.,Sect.D, 69, 2013
4O0Q
  • Download 4o0q
  • View 4o0q
Molmil generated image of 4o0q
APO STRUCTURE OF A METHYLTRANSFERASE COMPONENT INVOLVED IN O-DEMETHYLATION
Descriptor:Dihydropteroate synthase DHPS
Authors:Sjuts, H., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2013-12-14
Release date:2015-01-21
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation
Acta Crystallogr.,Sect.D, 71, 2015
4O1E
  • Download 4o1e
  • View 4o1e
Molmil generated image of 4o1e
STRUCTURE OF A METHYLTRANSFERASE COMPONENT IN COMPLEX WITH MTHF INVOLVED IN O-DEMETHYLATION
Descriptor:Dihydropteroate synthase DHPS, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
Authors:Sjuts, H., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2013-12-15
Release date:2015-01-21
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation
Acta Crystallogr.,Sect.D, 71, 2015
4O1F
  • Download 4o1f
  • View 4o1f
Molmil generated image of 4o1f
STRUCTURE OF A METHYLTRANSFERASE COMPONENT IN COMPLEX WITH THF INVOLVED IN O-DEMETHYLATION
Descriptor:Dihydropteroate synthase DHPS, (6S)-5,6,7,8-TETRAHYDROFOLATE
Authors:Sjuts, H., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2013-12-15
Release date:2015-01-21
Last modified:2015-09-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of the methyltransferase component of Desulfitobacterium hafniense DCB-2 O-demethylase shed light on methyltetrahydrofolate formation
Acta Crystallogr.,Sect.D, 71, 2015
5D6S
  • Download 5d6s
  • View 5d6s
Molmil generated image of 5d6s
STRUCTURE OF EPOXYQUEUOSINE REDUCTASE FROM STREPTOCOCCUS THERMOPHILUS.
Descriptor:Epoxyqueuosine reductase, IRON/SULFUR CLUSTER, COBALAMIN
Authors:Payne, K.A.P., Fisher, K., Dunstan, M.S., Sjuts, H., Leys, D.
Deposit date:2015-08-12
Release date:2015-09-23
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Epoxyqueuosine Reductase Structure Suggests a Mechanism for Cobalamin-dependent tRNA Modification.
J.Biol.Chem., 290, 2015
5E1W
  • Download 5e1w
  • View 5e1w
Molmil generated image of 5e1w
CRYSTAL STRUCTURE OF THE ORGANOHALIDE SENSING RDHR-CBDBA1625 TRANSCRIPTIONAL REGULATOR IN THE LIGAND FREE FORM
Descriptor:Transcriptional regulator, MarR family
Authors:Quezada, C.P., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2015-09-30
Release date:2016-10-05
Method:X-RAY DIFFRACTION (1.392 Å)
Cite:Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators
to be published
5E1X
  • Download 5e1x
  • View 5e1x
Molmil generated image of 5e1x
CRYSTAL STRUCTURE OF THE ORGANOHALIDE SENSING RDHR-CBDBA1625 TRANSCRIPTIONAL REGULATOR IN THE 3,4-DICHLOROPHENOL BOUND FORM
Descriptor:Transcriptional regulator, MarR family, 3,4-dichlorophenol
Authors:Quezada, C.P., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2015-09-30
Release date:2016-10-05
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators
TO BE PUBLISHED
5E1Z
  • Download 5e1z
  • View 5e1z
Molmil generated image of 5e1z
CRYSTAL STRUCTURE OF THE ORGANOHALIDE SENSING RDHR-CBDBA1625 TRANSCRIPTIONAL REGULATOR IN THE 2,4-DICHLOROPHENOL BOUND FORM
Descriptor:Transcriptional regulator, MarR family, 2,4-dichlorophenol
Authors:Quezada, C.P., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2015-09-30
Release date:2016-10-05
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators
to be published
5E20
  • Download 5e20
  • View 5e20
Molmil generated image of 5e20
CRYSTAL STRUCTURE OF THE ORGANOHALIDE SENSING RDHR-CBDBA1625 TRANSCRIPTIONAL REGULATOR IN THE 2,3-DICHLOROPHENOL BOUND FORM
Descriptor:Transcriptional regulator, MarR family, 2,3-dichlorophenol
Authors:Quezada, C.P., Dunstan, M.S., Fisher, K., Leys, D.
Deposit date:2015-09-30
Release date:2016-10-05
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Crystal structures of RdhRCbdbA1625 provide insight into sensing of chloroaromatic compounds by MarR-type regulators
To be published
4KB8
  • Download 4kb8
  • View 4kb8
Molmil generated image of 4kb8
CK1D IN COMPLEX WITH 1-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}-N-METHYLMETHANAMINE LIGAND
Descriptor:Casein kinase I isoform delta, 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine, SULFATE ION, ...
Authors:Liu, S.
Deposit date:2013-04-23
Release date:2013-09-18
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
4KBA
  • Download 4kba
  • View 4kba
Molmil generated image of 4kba
CK1D IN COMPLEX WITH 9-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]-2,3,4,5-TETRAHYDROPYRIDO[2,3-F][1,4]OXAZEPINE INHIBITOR
Descriptor:Casein kinase I isoform delta, 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine, SULFATE ION
Authors:Liu, S.
Deposit date:2013-04-23
Release date:2013-09-18
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
4KBC
  • Download 4kbc
  • View 4kbc
Molmil generated image of 4kbc
CK1D IN COMPLEX WITH {4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}METHANOL INHIBITOR
Descriptor:Casein kinase I isoform delta, {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol, SULFATE ION, ...
Authors:Liu, S.
Deposit date:2013-04-23
Release date:2013-09-18
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
4KBK
  • Download 4kbk
  • View 4kbk
Molmil generated image of 4kbk
CK1D IN COMPLEX WITH (3S)-3-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}MORPHOLINE INHIBITOR
Descriptor:Casein kinase I isoform delta, (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine, SULFATE ION
Authors:Liu, S.
Deposit date:2013-04-23
Release date:2013-09-18
Last modified:2013-09-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ligand-protein interactions of selective casein kinase 1 delta inhibitors.
J.Med.Chem., 56, 2013
5NY5
  • Download 5ny5
  • View 5ny5
Molmil generated image of 5ny5
THE APO STRUCTURE OF 3,4-DIHYDROXYBENZOIC ACID DECARBOXYLASES FROM ENTEROBACTER CLOACAE
Descriptor:3,4-dihydroxybenzoate decarboxylase, GLYCEROL
Authors:Dordic, A., Gruber, K., Payer, S., Glueck, S., Pavkov-Keller, T., Marshall, S., Leys, D.
Deposit date:2017-05-11
Release date:2017-09-13
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5O3M
  • Download 5o3m
  • View 5o3m
Molmil generated image of 5o3m
CRYSTAL STRUCTURE OF APO KLEBSIELLA PNEUMONIAE 3,4-DIHYDROXYBENZOIC ACID DECARBOXYLASE (AROY)
Descriptor:Protocatechuate decarboxylase, pentane-1,5-diol
Authors:Marshall, S.A., Leys, D.
Deposit date:2017-05-24
Release date:2017-09-13
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5O3N
  • Download 5o3n
  • View 5o3n
Molmil generated image of 5o3n
CRYSTAL STRUCTURE OF E. CLOACAE 3,4-DIHYDROXYBENZOIC ACID DECARBOXYLASE (AROY) RECONSTITUTED WITH PRFMN
Descriptor:3,4-dihydroxybenzoate decarboxylase, MANGANESE (II) ION, SODIUM ION, ...
Authors:Marshall, S.A., Leys, D.
Deposit date:2017-05-24
Release date:2017-09-13
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Regioselective para-Carboxylation of Catechols with a Prenylated Flavin Dependent Decarboxylase.
Angew. Chem. Int. Ed. Engl., 56, 2017
4FM7
  • Download 4fm7
  • View 4fm7
Molmil generated image of 4fm7
CRYSTAL STRUCTURE OF BACE WITH COMPOUND 14G
Descriptor:Beta-secretase 1, 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol, ZINC ION
Authors:Vajdos, F.F., Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
4FM8
  • Download 4fm8
  • View 4fm8
Molmil generated image of 4fm8
CRYSTAL STRUCTURE OF BACE WITH COMPOUND 12A
Descriptor:Beta-secretase 1, (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, ZINC ION, ...
Authors:Vajdos, F.F., Varghese, A.H.
Deposit date:2012-06-15
Release date:2012-10-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors.
J.Med.Chem., 55, 2012
5W4W
  • Download 5w4w
  • View 5w4w
Molmil generated image of 5w4w
IDENTIFICATION AND PROFILING OF A SELECTIVE AND BRAIN PENETRANT RADIOLIGAND FOR IN VIVO TARGET OCCUPANCY MEASUREMENT OF CASEIN KINASE 1 (CK1) INHIBITORS
Descriptor:Casein kinase I isoform delta, 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, SULFATE ION
Authors:Liu, S.
Deposit date:2017-06-13
Release date:2017-06-28
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors.
ACS Chem Neurosci, 8, 2017
3F03
  • Download 3f03
  • View 3f03
Molmil generated image of 3f03
CRYSTAL STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE COMPLEX WITH 1-NITROCYCLOHEXENE
Descriptor:Pentaerythritol tetranitrate reductase, 1-nitrocyclohexene, FLAVIN MONONUCLEOTIDE, ...
Authors:Roujeinikova, A.R., Toogood, H.S., Leys, D.
Deposit date:2008-10-24
Release date:2008-12-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Structure-based insight into the asymmetric bioreduction of the C=C double bond of alpha,beta-unsaturated nitroalkenes by pentaerythritol tetranitrate reductase.
To be published
3KX3
  • Download 3kx3
  • View 3kx3
Molmil generated image of 3kx3
CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM BM3 HEME DOMAIN MUTANT L86E
Descriptor:Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, N-PALMITOYLGLYCINE
Authors:Girvan, H.M., Levy, C.W., Leys, D., Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.803 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
3KX4
  • Download 3kx4
  • View 3kx4
Molmil generated image of 3kx4
CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM BM3 HEME DOMAIN MUTANT I401E
Descriptor:Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Girvan, H.M., Levy, C.W., Leys, D., Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
3KX5
  • Download 3kx5
  • View 3kx5
Molmil generated image of 3kx5
CRYSTAL STRUCTURE OF BACILLUS MEGATERIUM BM3 HEME DOMAIN MUTANT F261E
Descriptor:Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Girvan, H.M., Levy, C.W., Leys, D., Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.686 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
4L40
  • Download 4l40
  • View 4l40
Molmil generated image of 4l40
STRUCTURE OF THE P450 OLET WITH A C20 FATTY ACID SUBSTRATE BOUND
Descriptor:Terminal olefin-forming fatty acid decarboxylase, PROTOPORPHYRIN IX CONTAINING FE, icosanoic acid
Authors:Leys, D.
Deposit date:2013-06-07
Release date:2013-11-27
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure and Biochemical Properties of the Alkene Producing Cytochrome P450 OleTJE (CYP152L1) from the Jeotgalicoccus sp. 8456 Bacterium.
J.Biol.Chem., 289, 2014
<123>