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6TPD
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BU of 6tpd by Molmil
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Descriptor: 3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one, Tyrosine-protein kinase JAK2
Authors:Hansen, B.B, Jepsen, T.J, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Moelck, C, Rai, S, Nasipireddy, V.R, Ritzen, A.
Deposit date:2019-12-13
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
J.Med.Chem., 63, 2020
6TPE
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BU of 6tpe by Molmil
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Descriptor: 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1
Authors:Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Jestel, A, Lammens, A, Ritzen, A.
Deposit date:2019-12-13
Release date:2020-06-10
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
J.Med.Chem., 63, 2020
6TPF
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BU of 6tpf by Molmil
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Descriptor: (1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide, Tyrosine-protein kinase JAK1
Authors:Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Griessner, A, Ritzen, A.
Deposit date:2019-12-13
Release date:2020-06-10
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
J.Med.Chem., 63, 2020
6ZBA
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BU of 6zba by Molmil
Crystal structure of PDE4D2 in complex with inhibitor LEO39652
Descriptor: 1,2-ETHANEDIOL, 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate, DIMETHYL SULFOXIDE, ...
Authors:Akutsu, M, Hakansson, M, Welin, M, Svensson, A, Logan, D.T, Sorensen, M.D.
Deposit date:2020-06-08
Release date:2020-09-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery and Early Clinical Development of Isobutyl 1-[8-Methoxy-5-(1-oxo-3 H -isobenzofuran-5-yl)-[1,2,4]triazolo[1,5- a ]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a Novel "Dual-Soft" PDE4 Inhibitor for Topical Treatment of Atopic Dermatitis.
J.Med.Chem., 63, 2020
4WCU
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BU of 4wcu by Molmil
PDE4 complexed with inhibitor
Descriptor: MAGNESIUM ION, N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide, ZINC ION, ...
Authors:Sorensen, M.D.
Deposit date:2014-09-05
Release date:2014-10-08
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis.
J. Med. Chem., 57, 2014
4W1O
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BU of 4w1o by Molmil
PDE4D complexed with inhibitor
Descriptor: N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Authors:Sorensen, M.D.
Deposit date:2014-08-14
Release date:2014-11-05
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis
J.Med.Chem, 57, 2014
6H1J
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BU of 6h1j by Molmil
TarP native
Descriptor: CHLORIDE ION, MAGNESIUM ION, Probable ss-1,3-N-acetylglucosaminyltransferase
Authors:Guo, Y, Stehle, T.
Deposit date:2018-07-11
Release date:2018-09-26
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
6H2N
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BU of 6h2n by Molmil
TarP-UDP-GlcNAc-Mg
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2018-07-13
Release date:2018-09-26
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
6H21
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BU of 6h21 by Molmil
TarP-UDP-GlcNAc-Mn
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2018-07-12
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
6H4F
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BU of 6h4f by Molmil
TarP-3RboP
Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2018-07-21
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
6H4M
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BU of 6h4m by Molmil
TarP-UDP-GlcNAc-3RboP
Descriptor: CHLORIDE ION, MAGNESIUM ION, Probable ss-1,3-N-acetylglucosaminyltransferase, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2018-07-22
Release date:2018-09-26
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
6HNQ
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BU of 6hnq by Molmil
TarP-6RboP-(CH2)6NH2
Descriptor: CHLORIDE ION, MAGNESIUM ION, Probable ss-1,3-N-acetylglucosaminyltransferase, ...
Authors:Guo, Y, Stehle, T.
Deposit date:2018-09-17
Release date:2018-10-24
Last modified:2018-12-12
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
1FSK
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BU of 1fsk by Molmil
COMPLEX FORMATION BETWEEN A FAB FRAGMENT OF A MONOCLONAL IGG ANTIBODY AND THE MAJOR ALLERGEN FROM BIRCH POLLEN BET V 1
Descriptor: ANTIBODY HEAVY CHAIN FAB, IMMUNOGLOBULIN KAPPA LIGHT CHAIN, MAJOR POLLEN ALLERGEN BET V 1-A
Authors:Mirza, O, Henriksen, A, Ipsen, H, Larsen, J, Wissenbach, M, Spangfort, M, Gajhede, M.
Deposit date:2000-09-11
Release date:2000-10-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Dominant epitopes and allergic cross-reactivity: complex formation between a Fab fragment of a monoclonal murine IgG antibody and the major allergen from birch pollen Bet v 1.
J.Immunol., 165, 2000

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