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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
8GB6
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BU of 8gb6 by Molmil
Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 21B6
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 21B6 Heavy chain, 21B6 Light chain, ...
Authors:Yuan, M, Wilson, I.A.
Deposit date:2023-02-24
Release date:2023-05-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine.
Sci Transl Med, 15, 2023
8GB7
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BU of 8gb7 by Molmil
Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 20A7
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 20A7 Heavy chain, 20A7 Light chain, ...
Authors:Yuan, M, Wilson, I.A.
Deposit date:2023-02-24
Release date:2023-05-24
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine.
Sci Transl Med, 15, 2023
8GB8
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BU of 8gb8 by Molmil
Crystal structure of SARS-CoV-2 BA.2 receptor binding domain in complex with neutralizing antibody 20A7
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 20A7 Heavy chain, ...
Authors:Yuan, M, Wilson, I.A.
Deposit date:2023-02-24
Release date:2023-05-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine.
Sci Transl Med, 15, 2023
8GB5
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BU of 8gb5 by Molmil
Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 25F9
Descriptor: 25F9 Heavy chain, 25F9 Light chain, BICINE, ...
Authors:Yuan, M, Zhu, X, Wilson, I.A.
Deposit date:2023-02-24
Release date:2023-05-24
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine.
Sci Transl Med, 15, 2023
5D9L
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BU of 5d9l by Molmil
Rsk2 N-terminal Kinase in Complex with bis-phenol pyrazole
Descriptor: 4,4'-(1H-pyrazole-3,4-diyl)diphenol, GLYCEROL, Ribosomal protein S6 kinase alpha-3
Authors:Appleton, B.A.
Deposit date:2015-08-18
Release date:2015-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Potent and Selective RSK Inhibitors as Biological Probes.
J.Med.Chem., 58, 2015
5D9K
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BU of 5d9k by Molmil
Rsk2 N-terminal Kinase in Complex with BI-D1870
Descriptor: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, Ribosomal protein S6 kinase alpha-3
Authors:Appleton, B.A.
Deposit date:2015-08-18
Release date:2015-09-02
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of Potent and Selective RSK Inhibitors as Biological Probes.
J.Med.Chem., 58, 2015
2WHI
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BU of 2whi by Molmil
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.
Descriptor: 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione, CHLORIDE ION, GLUTAMINE SYNTHETASE 1, ...
Authors:Nilsson, M.T, Krajewski, W.W, Jones, T.A, Mowbray, S.L.
Deposit date:2009-05-05
Release date:2009-09-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Basis for the Inhibition of Mycobacterium Tuberculosis Glutamine Synthetase by Novel ATP-Competitive Inhibitors.
J.Mol.Biol., 393, 2009
6B8J
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BU of 6b8j by Molmil
Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor
Descriptor: CHIR99021, GLYCEROL, Glycogen synthase kinase-3 beta, ...
Authors:Bussiere, D.E.
Deposit date:2017-10-08
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.595 Å)
Cite:Synthesis, Binding Mode, and Antihyperglycemic Activity of Potent and Selective (5-Imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine Inhibitors of Glycogen Synthase Kinase 3.
J. Med. Chem., 60, 2017
5CT7
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BU of 5ct7 by Molmil
BRAF in Complex with RAF265
Descriptor: 1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine, Serine/threonine-protein kinase B-raf
Authors:Appleton, B.A.
Deposit date:2015-07-23
Release date:2015-09-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:Discovery of RAF265: A Potent mut-B-RAF Inhibitor for the Treatment of Metastatic Melanoma.
Acs Med.Chem.Lett., 6, 2015
2GDO
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BU of 2gdo by Molmil
4-(Aminoalkylamino)-3-Benzimidazole-Quinolinones As Potent CHK1 Inhibitors
Descriptor: 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE, SULFATE ION, Serine/threonine-protein kinase Chk1
Authors:Le, V, Dove, J, Fang, E, Bussiere, D.E.
Deposit date:2006-03-16
Release date:2007-03-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3 Å)
Cite:4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
4NW5
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BU of 4nw5 by Molmil
Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 8
Descriptor: 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine, Ribosomal protein S6 kinase alpha-3
Authors:Appleton, B.A.
Deposit date:2013-12-05
Release date:2014-02-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:2-Amino-7-substituted benzoxazole analogs as potent RSK2 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4NW6
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BU of 4nw6 by Molmil
Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 27
Descriptor: 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine, Ribosomal protein S6 kinase alpha-3
Authors:Appleton, B.A.
Deposit date:2013-12-05
Release date:2014-02-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:2-Amino-7-substituted benzoxazole analogs as potent RSK2 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4ACF
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BU of 4acf by Molmil
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE IN COMPLEX WITH IMIDAZOPYRIDINE INHIBITOR ((4-(6-BROMO-3-(BUTYLAMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENOXY) ACETIC ACID) AND L-METHIONINE-S-SULFOXIMINE PHOSPHATE.
Descriptor: CHLORIDE ION, GLUTAMINE SYNTHETASE 1, L-METHIONINE-S-SULFOXIMINE PHOSPHATE, ...
Authors:Nilsson, M.T, Mowbray, S.L.
Deposit date:2011-12-15
Release date:2012-10-24
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synthesis, Biological Evaluation and X-Ray Crystallographic Studies of Imidazo(1,2-A)Pyridine-Based Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors
Medchemcomm, 3, 2012
3ZXR
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BU of 3zxr by Molmil
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (3-(2-tert-butyl- 5-(pyridin-4-yl)-1H-imidazol-4-yl)quinoline) and L-methionine-S- sulfoximine phosphate.
Descriptor: 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE, CHLORIDE ION, GLUTAMINE SYNTHETASE 1, ...
Authors:Nilsson, M.T, Mowbray, S.L.
Deposit date:2011-08-15
Release date:2012-04-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Trisubstituted Imidazoles as Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors.
J.Med.Chem., 55, 2012
3ZXV
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BU of 3zxv by Molmil
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with tri-substituted imidazole inhibitor (4-(2-tert-butyl- 4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridin-2-amine) and L- methionine-S-sulfoximine phosphate
Descriptor: 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE, CHLORIDE ION, GLUTAMINE SYNTHETASE 1, ...
Authors:Nilsson, M.T, Mowbray, S.L.
Deposit date:2011-08-16
Release date:2012-04-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Trisubstituted Imidazoles as Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors.
J.Med.Chem., 55, 2012
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