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2VD4
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BU of 2vd4 by Molmil
Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site
Descriptor: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide, BIFUNCTIONAL PROTEIN GLMU, MAGNESIUM ION, ...
Authors:Mochalkin, I, Lightle, S, McDowell, L.
Deposit date:2007-09-28
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of a Small-Molecule Inhibitor Complexed with Glmu from Haemophilus Influenzae Reveals an Allosteric Binding Site.
Protein Sci., 17, 2008
6MAE
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BU of 6mae by Molmil
CHAIN A. UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase PA-LPXC Complexed with (R)-3-((S)-3-(4-(cyclopropylethynyl)phenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propenamide
Descriptor: (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Shu, W.
Deposit date:2018-08-27
Release date:2019-01-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline.
J. Med. Chem., 61, 2018
2W0W
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BU of 2w0w by Molmil
Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2
Descriptor: GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]QUINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE, TETRAETHYLENE GLYCOL
Authors:Mochalkin, I, Melnick, M.
Deposit date:2008-10-10
Release date:2009-11-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae
To be Published
2W0V
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BU of 2w0v by Molmil
Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 1
Descriptor: 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-METHOXYQUINAZOLIN-4(3H)-ONE, GLUCOSAMINE-1-PHOSPHATE N-ACETYLTRANSFERASE, SULFATE ION, ...
Authors:Mochalkin, I, Melnick, M.
Deposit date:2008-10-10
Release date:2009-11-17
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae
To be Published
4G2L
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BU of 4g2l by Molmil
Human PDE9 in complex with selective compound
Descriptor: 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Liu, S.
Deposit date:2012-07-12
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3 Å)
Cite:Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
4G2J
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BU of 4g2j by Molmil
Human pde9 in complex with selective compound
Descriptor: 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Liu, S.
Deposit date:2012-07-12
Release date:2013-05-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
4E90
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BU of 4e90 by Molmil
Human phosphodiesterase 9 in complex with inhibitors
Descriptor: 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Liu, S.
Deposit date:2012-03-20
Release date:2013-02-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
5U7L
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BU of 5u7l by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7D
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BU of 5u7d by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7K
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BU of 5u7k by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7J
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BU of 5u7j by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7I
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BU of 5u7i by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
3QPP
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BU of 3qpp by Molmil
Structure of PDE10-inhibitor complex
Descriptor: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
Authors:Pandit, J, Marr, E.S.
Deposit date:2011-02-14
Release date:2011-06-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
3QPO
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BU of 3qpo by Molmil
Structure of PDE10-inhibitor complex
Descriptor: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ...
Authors:Pandit, J, Marr, E.S.
Deposit date:2011-02-14
Release date:2011-06-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
3QPN
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BU of 3qpn by Molmil
Structure of PDE10-inhibitor complex
Descriptor: 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline, MAGNESIUM ION, SULFATE ION, ...
Authors:Pandit, J, Marr, E.S.
Deposit date:2011-02-14
Release date:2011-06-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
J.Med.Chem., 54, 2011
2V0I
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BU of 2v0i by Molmil
Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)
Descriptor: BIFUNCTIONAL PROTEIN GLMU, DI(HYDROXYETHYL)ETHER, SULFATE ION, ...
Authors:Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0J
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BU of 2v0j by Molmil
Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)
Descriptor: 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE, BIFUNCTIONAL PROTEIN GLMU, MAGNESIUM ION, ...
Authors:Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0K
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BU of 2v0k by Molmil
Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)
Descriptor: BIFUNCTIONAL PROTEIN GLMU, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0L
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BU of 2v0l by Molmil
Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)
Descriptor: BIFUNCTIONAL PROTEIN GLMU, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007
2V0H
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BU of 2v0h by Molmil
Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)
Descriptor: BIFUNCTIONAL PROTEIN GLMU, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Mochalkin, I, Lightle, S, Ohren, J.F, Chirgadze, N.Y.
Deposit date:2007-05-14
Release date:2008-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).
Protein Sci., 16, 2007

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