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6P85
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BU of 6p85 by Molmil
E.coli LpxD in complex with compound 3
Descriptor: 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ...
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P89
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BU of 6p89 by Molmil
E.coli LpxD in complex with compound 7
Descriptor: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide, ...
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P87
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BU of 6p87 by Molmil
E.coli LpxD in complex with compound 5
Descriptor: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide, ...
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P8B
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BU of 6p8b by Molmil
E.coli LpxD in complex with peptide FITC-RJPXD33
Descriptor: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, FITC-RJPXD33, MAGNESIUM ION, ...
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P84
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BU of 6p84 by Molmil
E.coli LpxD in complex with compound 2o
Descriptor: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P8A
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BU of 6p8a by Molmil
E.coli LpxD in complex with compound 8.1
Descriptor: 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ...
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P83
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BU of 6p83 by Molmil
E.coli LpxD in complex with compound 1o
Descriptor: 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase
Authors:Ma, X, Shia, S.
Deposit date:2019-06-06
Release date:2019-08-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
4IVC
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BU of 4ivc by Molmil
JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE
Descriptor: (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4IVA
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BU of 4iva by Molmil
JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE
Descriptor: Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4GVJ
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BU of 4gvj by Molmil
Tyk2 (JH1) in complex with adenosine di-phosphate
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2
Authors:Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S.
Deposit date:2012-08-30
Release date:2013-08-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GMY
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BU of 4gmy by Molmil
JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor: 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Tyrosine-protein kinase JAK2
Authors:Murray, J.M, Shia, S.
Deposit date:2012-08-16
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.403 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4K77
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BU of 4k77 by Molmil
JAK1 kinase (JH1 domain) in complex with compound 6
Descriptor: 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5EF9
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BU of 5ef9 by Molmil
Structure of Influenza B Lee PB2 cap-binding domain
Descriptor: Polymerase basic protein 2
Authors:Ma, X, Shia, S.
Deposit date:2015-10-23
Release date:2015-11-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Molecular Basis of mRNA Cap Recognition by Influenza B Polymerase PB2 Subunit.
J.Biol.Chem., 291, 2016
5EFA
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BU of 5efa by Molmil
Structure of Influenza B Lee PB2 cap-binding domain bound to m7GTP
Descriptor: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE, Polymerase basic protein 2
Authors:Ma, X, Shia, S.
Deposit date:2015-10-23
Release date:2015-11-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Basis of mRNA Cap Recognition by Influenza B Polymerase PB2 Subunit.
J.Biol.Chem., 291, 2016
5EFC
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BU of 5efc by Molmil
Structure of Influenza B Lee PB2 cap-binding domain bound to GTP
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, Polymerase basic protein 2
Authors:Ma, X, Shia, S.
Deposit date:2015-10-23
Release date:2015-11-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Basis of mRNA Cap Recognition by Influenza B Polymerase PB2 Subunit.
J.Biol.Chem., 291, 2016
4NMX
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BU of 4nmx by Molmil
PCSK9(deltaCRD) in complex with phage-derived inhibitory peptide 2-8
Descriptor: Proprotein convertase subtilisin/kexin type 9, peptide 2-8
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-11-15
Release date:2013-12-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Identification of a Small Peptide That Inhibits PCSK9 Protein Binding to the Low Density Lipoprotein Receptor.
J.Biol.Chem., 289, 2014
4K7P
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BU of 4k7p by Molmil
Generation and Characterization of a Unique Reagent that Recognizes a Panel of Recombinant Human Monoclonal Antibody Therapeutics in the Presence of Endogenous Human IgG
Descriptor: antibody 10C4 Fab fragment heavy chain, antibody 10C4 Fab fragment light chain, antibody rhumAb6 Fab fragment heavy chain, ...
Authors:Eigenbrot, C, Shia, S.
Deposit date:2013-04-17
Release date:2013-08-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Generation and characterization of a unique reagent that recognizes a panel of recombinant human monoclonal antibody therapeutics in the presence of endogenous human IgG.
MAbs, 5, 2013
5WAL
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BU of 5wal by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-06-26
Release date:2017-09-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
5WEV
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BU of 5wev by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-07-10
Release date:2017-09-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
4Z5R
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BU of 4z5r by Molmil
Rontalizumab Fab bound to Interferon-a2
Descriptor: Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ...
Authors:Eigenbrot, C, Maurer, B, Bosanac, I.
Deposit date:2015-04-02
Release date:2015-07-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab.
Protein Sci., 24, 2015
5KN7
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BU of 5kn7 by Molmil
Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii
Descriptor: DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ...
Authors:Dovala, D.L, Hu, Q, Metzger IV, L.E.
Deposit date:2016-06-27
Release date:2016-09-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
5KNK
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BU of 5knk by Molmil
Lipid A secondary acyltransferase LpxM from Acinetobacter baumannii with catalytic residue substitution (E127A)
Descriptor: DODECYL-BETA-D-MALTOSIDE, GLYCEROL, Lipid A biosynthesis lauroyl acyltransferase, ...
Authors:Dovala, D.L, Hu, Q, Metzger IV, L.E.
Deposit date:2016-06-28
Release date:2016-09-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided enzymology of the lipid A acyltransferase LpxM reveals a dual activity mechanism.
Proc.Natl.Acad.Sci.USA, 113, 2016
4IVB
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BU of 4ivb by Molmil
JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE
Descriptor: Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4IVD
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BU of 4ivd by Molmil
JAK1 kinase (JH1 domain) in complex with compound 34
Descriptor: 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1
Authors:Eigenbrot, C, Steffek, M.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4EHZ
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BU of 4ehz by Molmil
The Jak1 kinase domain in complex with inhibitor
Descriptor: 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1
Authors:Lupardus, P.J, Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012

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數據於2024-05-29公開中

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