3UWK
 
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-02 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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3UWO
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-02 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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3UXM
 | | Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation | | Descriptor: | 5'-deoxy-5'-fluorothymidine, MAGNESIUM ION, Thymidylate kinase | | Authors: | Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. | | Deposit date: | 2011-12-05 | | Release date: | 2012-02-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
J.Med.Chem., 55, 2012
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1SKJ
 | | COCRYSTAL STRUCTURE OF UREA-SUBSTITUTED PHOSPHOPEPTIDE COMPLEX | | Descriptor: | 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID, PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-09-18 | | Release date: | 1998-02-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis, and cocrystal structure of a nonpeptide Src SH2 domain ligand.
J.Med.Chem., 40, 1997
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4JIB
 | | Crystal structure of of PDE2-inhibitor complex | | Descriptor: | 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2013-03-05 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4L0L
 | | Crystal structure of P.aeruginosa PBP3 in complex with compound 4 | | Descriptor: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3 | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-08-21 | | Last modified: | 2014-01-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyridone-conjugated monobactam antibiotics with gram-negative activity.
J.Med.Chem., 56, 2013
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1BKL
 | | SELF-ASSOCIATED APO SRC SH2 DOMAIN | | Descriptor: | PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-05-02 | | Release date: | 1997-07-23 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel Pp60Src Sh2 Domain Crystal Structures: A 2.0 Angstrom Co-Crystal Structure of a D-Amino Acid Substituted Phosphopeptide Complex and a 2.1 Angstrom Apo Structure Displaying Self-Association
To be Published
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5K5N
 | | Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor | | Descriptor: | 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide, Glycogen synthase kinase-3 beta, SULFATE ION | | Authors: | Kurumbail, R.G, Chang, J.S. | | Deposit date: | 2016-05-23 | | Release date: | 2016-09-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4FSF
 | | Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14 | | Descriptor: | (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid, Penicillin-binding protein 3 | | Authors: | Han, S. | | Deposit date: | 2012-06-27 | | Release date: | 2012-10-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections.
Bioorg.Med.Chem.Lett., 22, 2012
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6VOT
 | | Crystal structure of Pseudomonas aerugonisa PBP3 complexed to gamma-lactam YU253434 | | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F. | | Deposit date: | 2020-01-31 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A gamma-Lactam Siderophore Antibiotic Effective against Multidrug-Resistant Gram-Negative Bacilli.
J.Med.Chem., 63, 2020
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1BKM
 | | COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX | | Descriptor: | PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN, [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE | | Authors: | Holland, D.R, Rubin, J.R. | | Deposit date: | 1997-05-02 | | Release date: | 1997-07-07 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of a Novel Series of Nonpeptide Ligands that Bind to the Pp60Src Sh2 Domain
J.Am.Chem.Soc., 119, 1997
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2P55
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7LC4
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with gamma-lactam YU253911 | | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F, Kumar, V. | | Deposit date: | 2021-01-09 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A gamma-lactam siderophore antibiotic effective against multidrug-resistant Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter spp.
Eur.J.Med.Chem., 220, 2021
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3U1Y
 | | Potent Inhibitors of LpxC for the Treatment of Gram-Negative Infections | | Descriptor: | (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Brown, M, Abramite, J, Liu, S. | | Deposit date: | 2011-09-30 | | Release date: | 2012-01-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent inhibitors of LpxC for the treatment of Gram-negative infections.
J.Med.Chem., 55, 2012
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3EQB
 | | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | | Deposit date: | 2008-09-30 | | Release date: | 2008-11-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
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