4ER1
 
 | | THE ACTIVE SITE OF ASPARTIC PROTEINASES | | Descriptor: | ENDOTHIAPEPSIN, N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide | | Authors: | Quail, J.W, Cooper, J.B, Szelke, M, Blundell, T.L. | | Deposit date: | 1990-10-14 | | Release date: | 1991-01-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The active site of aspartic proteinases
FEBS Lett., 174, 1984
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4JSJ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((5-(((3-fluorophenethyl)amino)methyl)pyridin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-03-22 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Bioorg.Med.Chem., 21, 2013
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4JSF
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(heptane-1,7-diyl)bis(4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-03-22 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Bioorg.Med.Chem., 21, 2013
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3QAQ
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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2FJP
 | | Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W. | | Deposit date: | 2006-01-03 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | (2S,3S)-3-Amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]- pyridin-6-ylphenyl)butanamide: a selective alpha-amino amide dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
J.Med.Chem., 49, 2006
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2K3K
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3GX9
 | | Structure of morphinone reductase N189A mutant in complex with tetrahydroNAD | | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN MONONUCLEOTIDE, Morphinone reductase | | Authors: | Lafite, P, Scrutton, N.S, Leys, D. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Parallel Pathways and Free-Energy Landscapes for Enzymatic Hydride Transfer Probed by Hydrostatic Pressure
Chembiochem, 10, 2009
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2LQ6
 | | Solution structure of BRD1 PHD2 finger | | Descriptor: | Bromodomain-containing protein 1, ZINC ION | | Authors: | Liu, L, Wu, J. | | Deposit date: | 2012-02-25 | | Release date: | 2012-10-24 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structure of an atypical PHD finger in BRPF2 and its interaction with DNA
J.Struct.Biol., 180, 2012
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2LCC
 | | Solution structure of RBBP1 chromobarrel domain | | Descriptor: | AT-rich interactive domain-containing protein 4A | | Authors: | Gong, W, Feng, Y. | | Deposit date: | 2011-04-28 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural insight into recognition of methylated histone tails by retinoblastoma-binding protein 1.
J.Biol.Chem., 2012
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1DCC
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4JSE
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine), ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-03-22 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Bioorg.Med.Chem., 21, 2013
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5OTA
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1SZT
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5OT8
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5OTC
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1J2X
 | | Crystal structure of RAP74 C-terminal domain complexed with FCP1 C-terminal peptide | | Descriptor: | RNA polymerase II CTD phosphatase, SULFATE ION, Transcription initiation factor IIF, ... | | Authors: | Kamada, K, Roeder, R.G, Burley, S.K. | | Deposit date: | 2003-01-15 | | Release date: | 2003-01-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular mechanism of recruitment of TFIIF- associating RNA polymerase C-terminal domain phosphatase (FCP1) by transcription factor IIF
Proc.Natl.Acad.Sci.USA, 100, 2003
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5OT9
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3VD8
 | | Crystal structure of human AIM2 PYD domain with MBP fusion | | Descriptor: | 1,2-ETHANEDIOL, Maltose-binding periplasmic protein, Interferon-inducible protein AIM2, ... | | Authors: | Jin, T.C, Perry, A, Smith, P, Xiao, T.S. | | Deposit date: | 2012-01-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.0685 Å) | | Cite: | Structure of the Absent in Melanoma 2 (AIM2) Pyrin Domain Provides Insights into the Mechanisms of AIM2 Autoinhibition and Inflammasome Assembly.
J.Biol.Chem., 288, 2013
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5NPP
 | | 2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7JXL
 | | EGFR kinase (T790M/V948R) in complex with AZ5104 | | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXP
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXM
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.192 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7K1I
 | | EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7K1H
 | | EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXK
 | | EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02 | | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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