5GTB
 
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5KD6
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5JYC
 | | Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 14,15-EET hydrolysis intermediate | | Descriptor: | (5~{Z},11~{Z},14~{R},15~{R})-14,15-bis(oxidanyl)icosa-5,8,11-trienoic acid, CFTR inhibitory factor | | Authors: | Hvorecny, K.L, Madden, D.R. | | Deposit date: | 2016-05-13 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pseudomonas aeruginosa sabotages the generation of host proresolving lipid mediators.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7YC9
 | | Co-crystal structure of BTK kinase domain with inhibitor | | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | | Authors: | Zhou, X. | | Deposit date: | 2022-07-01 | | Release date: | 2023-05-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
J.Med.Chem., 66, 2023
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8HCM
 | | zebrafish IRF-11 DBD complex with DNA | | Descriptor: | DNA (5'-D(P*GP*CP*TP*TP*TP*CP*AP*CP*TP*TP*TP*CP*TP*A)-3'), DNA (5'-D(P*TP*AP*GP*AP*AP*AP*GP*TP*GP*AP*AP*AP*GP*C)-3'), Interferon regulatory factor | | Authors: | Wang, Z.X, Zhang, Y.A, Ouyang, S.Y. | | Deposit date: | 2022-11-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal Structures of DNA-bound Fish IRF10 and IRF11 Reveal the Determinants of IFN Regulation.
J Immunol., 213, 2024
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8HCL
 | | zebrafish IRF-10 DBD complex with DNA | | Descriptor: | DNA (5'-D(P*AP*CP*TP*TP*TP*CP*AP*CP*TP*TP*CP*A)-3'), DNA (5'-D(P*TP*GP*AP*AP*GP*TP*GP*AP*AP*AP*GP*T)-3'), Interferon regulatory factor 10 | | Authors: | Wang, Z.X, Zhang, Y.A, Ouyang, S.Y. | | Deposit date: | 2022-11-01 | | Release date: | 2024-05-15 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal Structures of DNA-bound Fish IRF10 and IRF11 Reveal the Determinants of IFN Regulation.
J Immunol., 213, 2024
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8HCS
 | | zebrafish IRF-11 DBD | | Descriptor: | Interferon regulatory factor | | Authors: | Wang, Z.X, Zhang, Y.A, Ouyang, S.Y. | | Deposit date: | 2022-11-03 | | Release date: | 2024-05-15 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structures of DNA-bound Fish IRF10 and IRF11 Reveal the Determinants of IFN Regulation.
J Immunol., 213, 2024
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5KCG
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3KK1
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2I4W
 | | HIV-1 protease WT with GS-8374 | | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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3KK3
 | | HIV-1 reverse transcriptase-DNA complex with GS-9148 terminated primer | | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*C*(URT))-3', 5'-D(*AP*TP*GP*GP*TP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
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4AGN
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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2I4U
 | | HIV-1 protease with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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2I4D
 | | Crystal structure of WT HIV-1 protease with GS-8373 | | Descriptor: | ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-21 | | Release date: | 2007-08-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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2I4V
 | | HIV-1 protease I84V, L90M with TMC126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | | Authors: | Hatada, M. | | Deposit date: | 2006-08-22 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring.
J.Mol.Biol., 363, 2006
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5YF0
 | | Crystal structure of CARNMT1 bound to SAM | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Cao, R, Zhang, X, Li, H. | | Deposit date: | 2017-09-20 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Molecular basis for histidine N1 position-specific methylation by CARNMT1.
Cell Res., 28, 2018
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4AGQ
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196 | | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4H3G
 | | Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | | Descriptor: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-07 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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5IQT
 | | WelO5 bound to Fe(II), Cl, 2-oxoglutarate, and 12-epifischerindole U | | Descriptor: | (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole, 2-OXOGLUTARIC ACID, CHLORIDE ION, ... | | Authors: | Mitchell, A.J, Boal, A.K. | | Deposit date: | 2016-03-11 | | Release date: | 2016-06-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5.
Nat.Chem.Biol., 12, 2016
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5I0H
 | | Crystal structure of myosin X motor domain in pre-powerstroke state | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Isabet, T, Blanc, F, Sweeney, H.L, Houdusse, A. | | Deposit date: | 2016-02-04 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The myosin X motor is optimized for movement on actin bundles.
Nat Commun, 7, 2016
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3KJV
 | | HIV-1 reverse transcriptase in complex with DNA | | Descriptor: | 5'-D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', 5'-D(*AP*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-03 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
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4HA5
 | | Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-25 | | Release date: | 2012-10-17 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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3KK2
 | | HIV-1 reverse transcriptase-DNA complex with dATP bound in the nucleotide binding site | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*A*TP*GP*GP*TP*GP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', 5'-D(*AP*CP*A*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DOC))-3', ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2009-11-04 | | Release date: | 2010-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Visualizing the molecular interactions of a nucleotide analog, GS-9148, with HIV-1 reverse transcriptase-DNA complex.
J.Mol.Biol., 397, 2010
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4AGM
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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4AGL
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784 | | Descriptor: | 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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