Author results

3IPQ
  • Download 3ipq
  • View 3ipq
Molmil generated image of 3ipq
X-RAY STRUCTURE OF GW3965 SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3IPS
  • Download 3ips
  • View 3ips
Molmil generated image of 3ips
X-RAY STRUCTURE OF BENZISOXAZOLE SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3IPU
  • Download 3ipu
  • View 3ipu
Molmil generated image of 3ipu
X-RAY STRUCTURE OF BENZISOXAZOLE UREA SYNTHETIC AGONIST BOUND TO THE LXR-ALPHA
Descriptor:Oxysterols receptor LXR-alpha, Nuclear receptor coactivator 1, 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid, ...
Authors:Fradera, X., Vu, D., Nimz, O., Skene, R., Hosfield, D., Wijnands, R., Cooke, A.J., Haunso, A., King, A., Bennet, D.J., McGuire, R., Uitdehaag, J.C.M.
Deposit date:2009-08-18
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
J.Mol.Biol., 399, 2010
3POZ
  • Download 3poz
  • View 3poz
Molmil generated image of 3poz
EGFR KINASE DOMAIN COMPLEXED WITH TAK-285
Descriptor:Epidermal growth factor receptor, SULFATE ION, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Authors:Aertgeerts, K., Skene, R., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
3MAX
  • Download 3max
  • View 3max
Molmil generated image of 3max
CRYSTAL STRUCTURE OF HUMAN HDAC2 COMPLEXED WITH AN N-(2-AMINOPHENYL)BENZAMIDE
Descriptor:Histone deacetylase 2, ZINC ION, CALCIUM ION, ...
Authors:Skene, R.J., Jennings, A.J.
Deposit date:2010-03-24
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides.
Bioorg.Med.Chem.Lett., 20, 2010
5V18
  • Download 5v18
  • View 5v18
Molmil generated image of 5v18
STRUCTURE OF PHD2 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE
Descriptor:Egl nine homolog 1, SULFATE ION, 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, ...
Authors:Skene, R.J.
Deposit date:2017-03-01
Release date:2017-06-21
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.
J. Med. Chem., 60, 2017
5V1B
  • Download 5v1b
  • View 5v1b
Molmil generated image of 5v1b
STRUCTURE OF PHD1 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE
Descriptor:Egl nine homolog 2, SULFATE ION, FE (III) ION, ...
Authors:Skene, R.J.
Deposit date:2017-03-01
Release date:2017-06-21
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.
J. Med. Chem., 60, 2017
6E3G
  • Download 6e3g
  • View 6e3g
Molmil generated image of 6e3g
STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL AGONIST.
Descriptor:Nuclear receptor ROR-gamma, co-activator peptide, 1,2-ETHANEDIOL, ...
Authors:Skene, R.J., Hoffman, I.
Deposit date:2018-07-13
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Design, Synthesis, and Biological Evaluation of Retinoic Acid-Related Orphan Receptor gamma t (ROR gamma t) Agonist Structure-Based Functionality Switching Approach from In House ROR gamma t Inverse Agonist to ROR gamma t Agonist.
J.Med.Chem., 62, 2019
5VAD
  • Download 5vad
  • View 5vad
Molmil generated image of 5vad
CRYSTAL STRUCTURE OF HUMAN PROLYL-TRNA SYNTHETASE (PRS) IN COMPLEX WITH INHIBITOR
Descriptor:Bifunctional glutamate/proline--tRNA ligase, 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide, PROLINE, ...
Authors:Okada, K., Skene, R.J.
Deposit date:2017-03-24
Release date:2017-05-31
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Discovery of a novel prolyl-tRNA synthetase inhibitor and elucidation of its binding mode to the ATP site in complex with l-proline.
Biochem. Biophys. Res. Commun., 488, 2017
6B30
  • Download 6b30
  • View 6b30
Molmil generated image of 6b30
STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL INVERSE AGONIST 1
Descriptor:Nuclear receptor ROR-gamma, N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
Authors:Skene, R.J., Hoffman, I.
Deposit date:2017-09-20
Release date:2018-01-03
Last modified:2018-01-10
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of orally efficacious ROR gamma t inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds.
Bioorg. Med. Chem., 26, 2018
6B31
  • Download 6b31
  • View 6b31
Molmil generated image of 6b31
STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL INVERSE AGONIST 2
Descriptor:Nuclear receptor ROR-gamma, (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
Authors:Skene, R.J., Hoffman, I.
Deposit date:2017-09-20
Release date:2018-08-01
Method:X-RAY DIFFRACTION (3.18 Å)
Cite:Identification of novel quinazolinedione derivatives as ROR gamma t inverse agonist.
Bioorg. Med. Chem., 26, 2018
1R9N
  • Download 1r9n
  • View 1r9n
Molmil generated image of 1r9n
CRYSTAL STRUCTURE OF HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A DECAPEPTIDE (TNPY) AT 2.3 ANG. RESOLUTION
Descriptor:Dipeptidyl peptidase IV, Neuropeptide Y, N-ACETYL-D-GLUCOSAMINE
Authors:Aertgeerts, K., Ye, S., Tennant, M.G., Collins, B., Rogers, J., Sang, B.-C., Skene, R., Webb, D.R., Prasad, G.S.
Deposit date:2003-10-30
Release date:2005-03-29
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of human dipeptidyl peptidase IV in complex with a decapeptide reveals details on substrate specificity and tetrahedral intermediate formation.
Protein Sci., 13, 2004
3PP0
  • Download 3pp0
  • View 3pp0
Molmil generated image of 3pp0
CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN HER2 (ERBB2).
Descriptor:Receptor tyrosine-protein kinase erbB-2, 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Authors:Skene, R.J., Aertgeerts, K., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
4J52
  • Download 4j52
  • View 4j52
Molmil generated image of 4j52
CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A PYRIMIDODIAZEPINONE INHIBITOR
Descriptor:Serine/threonine-protein kinase PLK1, 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ZINC ION, ...
Authors:Hosfield, D.J., Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
4J53
  • Download 4j53
  • View 4j53
Molmil generated image of 4j53
CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH TAK-960
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, ACETATE ION, ...
Authors:Hosfield, D.J., Skene, R.J.
Deposit date:2013-02-07
Release date:2013-05-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
5F1Z
  • Download 5f1z
  • View 5f1z
Molmil generated image of 5f1z
STRUCTURE OF TYK2 WITH INHIBITOR 16: 3-AZANYL-5-[(2~{S})-3-METHYLBUTAN-2-YL]-7-[1-METHYL-5-(2-OXIDANYLPROPAN-2-YL)PYRAZOL-3-YL]-1~{H}-PYRAZOLO[4,3-C]PYRIDIN-4-ONE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2016-02-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
5F20
  • Download 5f20
  • View 5f20
Molmil generated image of 5f20
STRUCTURE OF TYK2 WITH INHIBITOR 4: 3-AZANYL-5-(2-METHYLPHENYL)-7-(1-METHYLPYRAZOL-3-YL)-1~{H}-PYRAZOLO[4,3-C]PYRIDIN-4-ONE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2016-02-10
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
5TA6
  • Download 5ta6
  • View 5ta6
Molmil generated image of 5ta6
CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR.
Descriptor:Serine/threonine-protein kinase PLK1, 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ZINC ION
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2016-09-09
Release date:2017-02-22
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5TA8
  • Download 5ta8
  • View 5ta8
Molmil generated image of 5ta8
CRYSTAL STRUCTURE OF PLK1 IN COMPLEX WITH A NOVEL 5,6-DIHYDROIMIDAZOLO[1,5-F]PTERIDINE INHIBITOR
Descriptor:Serine/threonine-protein kinase PLK1, ZINC ION, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Authors:Skene, R.J., Hosfield, D.J.
Deposit date:2016-09-09
Release date:2017-02-22
Last modified:2017-03-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5U7R
  • Download 5u7r
  • View 5u7r
Molmil generated image of 5u7r
IDENTIFICATION OF A NEW CLASS OF POTENT CDC7 INHIBITORS DESIGNED BY PUTATIVE PHARMACOPHORE MODEL: SYNTHESIS AND BIOLOGICAL EVALUATION OF 2,3-DIHYDROTHIENO[3,2-D]PYRIMIDIN-4(1H)-ONES
Descriptor:Rho-associated protein kinase 2, (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
Authors:Hoffman, I.D., Skene, R.J.
Deposit date:2016-12-12
Release date:2017-03-29
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.33 Å)
Cite:Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.
Bioorg. Med. Chem., 25, 2017
6BR2
  • Download 6br2
  • View 6br2
Molmil generated image of 6br2
STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL ISOQUINOLINE INVERSE AGONIST.
Descriptor:Nuclear receptor ROR-gamma, (4S)-2-METHYL-2,4-PENTANEDIOL, (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
Authors:Skene, R.J., Hoffman, I.
Deposit date:2017-11-29
Release date:2018-03-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (3.18 Å)
Cite:Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
6BR3
  • Download 6br3
  • View 6br3
Molmil generated image of 6br3
STRUCTURE OF RORGT IN COMPLEX WITH A NOVEL INVERSE AGONIST TAK-828.
Descriptor:Nuclear receptor ROR-gamma, (4S)-2-METHYL-2,4-PENTANEDIOL, {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid
Authors:Skene, R.J., Hoffman, I.
Deposit date:2017-11-29
Release date:2018-03-21
Last modified:2018-04-25
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
5TC0
  • Download 5tc0
  • View 5tc0
Molmil generated image of 5tc0
STRUCTURE-BASED OPTIMIZATION OF 1H-IMIDAZOLE-2-CARBOXAMIDES AS AXL KINASE INHIBITORS UTILIZING A MER MUTANT SURROGATE
Descriptor:Tyrosine-protein kinase Mer, N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
Authors:Hoffman, I.D., Lawson, J.D.
Deposit date:2016-09-13
Release date:2017-01-25
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
5TD2
  • Download 5td2
  • View 5td2
Molmil generated image of 5td2
STRUCTURE-BASED OPTIMIZATION OF 1H-IMIDAZOLE-2-CARBOXAMIDES AS AXL KINASE INHIBITORS UTILIZING A MER MUTANT SURROGATE
Descriptor:Tyrosine-protein kinase Mer, N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide
Authors:Hoffman, I.D., Lawson, J.D.
Deposit date:2016-09-16
Release date:2017-01-25
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate.
Bioorg. Med. Chem. Lett., 27, 2017
3RCD
  • Download 3rcd
  • View 3rcd
Molmil generated image of 3rcd
HER2 KINASE DOMAIN COMPLEXED WITH TAK-285
Descriptor:Receptor tyrosine-protein kinase erbB-2, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Authors:Aertgeerts, K., Skene, R., Sogabe, S.
Deposit date:2011-03-30
Release date:2011-11-23
Last modified:2011-12-14
Method:X-RAY DIFFRACTION (3.21 Å)
Cite:Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (EGFR) Dual Inhibitors Bearing a Pyrrolo[3,2-d]pyrimidine Scaffold.
J.Med.Chem., 54, 2011
<12>