6LJU
 
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJV
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJW
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-phenylazanylbenzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6LJT
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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6UIP
 | | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | | Descriptor: | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
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6H3R
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8DL5
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8H08
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8H07
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5L30
 | | Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | | Descriptor: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | Authors: | Wei, A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5L2Y
 | | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid | | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | Authors: | Wei, A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5L2Z
 | | Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | | Descriptor: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ... | | Authors: | Wei, A. | | Deposit date: | 2016-08-02 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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2KH5
 | | Solution Structure of cis-5R,6S-thymine glycol opposite complementary adenine in duplex DNA | | Descriptor: | 5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3', 5'-D(*GP*TP*GP*CP*GP*(CTG)P*GP*TP*TP*TP*GP*T)-3' | | Authors: | Brown, K.L. | | Deposit date: | 2009-03-24 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Binding of the human nucleotide excision repair proteins XPA and XPC/HR23B to the 5R-thymine glycol lesion and structure of the cis-(5R,6S) thymine glycol epimer in the 5'-GTgG-3' sequence: destabilization of two base pairs at the lesion site
Nucleic Acids Res., 38, 2010
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2KH6
 | | Solution Structure of cis-5R,6S-thymine glycol opposite complementary adenine in duplex DNA | | Descriptor: | 5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3', 5'-D(*GP*TP*GP*CP*GP*(CTG)P*GP*TP*TP*TP*GP*T)-3' | | Authors: | Brown, K.L. | | Deposit date: | 2009-03-24 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Binding of the human nucleotide excision repair proteins XPA and XPC/HR23B to the 5R-thymine glycol lesion and structure of the cis-(5R,6S) thymine glycol epimer in the 5'-GTgG-3' sequence: destabilization of two base pairs at the lesion site
Nucleic Acids Res., 38, 2010
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8W4Q
 | | Crystal structure of PDE4D complexed with CX-4945 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8W4R
 | | Crystal structure of PDE4D complexed with CVT-313 | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol), MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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3RER
 | | Crystal structure of E. coli Hfq in complex with AU6A RNA and ADP | | Descriptor: | 5'-R(*AP*UP*UP*UP*UP*UP*UP*A)-3', ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Wang, W.W, Wu, J.H, Shi, Y.Y. | | Deposit date: | 2011-04-05 | | Release date: | 2011-10-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cooperation of Escherichia coli Hfq hexamers in DsrA binding.
Genes Dev., 25, 2011
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3RES
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3G0W
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8EQW
 | | Crystal structure of Fub7 | | Descriptor: | Sulfhydrylase FUB7 | | Authors: | Hai, Y. | | Deposit date: | 2022-10-10 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Molecular and Structural Basis for C gamma-C Bond Formation by PLP-Dependent Enzyme Fub7.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8ERJ
 | | Crystal structure of Fub7 in complex with E-2-aminocrotonate | | Descriptor: | (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}but-2-enoic acid, (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid, Sulfhydrylase FUB7 | | Authors: | Hai, Y. | | Deposit date: | 2022-10-12 | | Release date: | 2023-10-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Molecular and Structural Basis for C gamma-C Bond Formation by PLP-Dependent Enzyme Fub7.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8ERB
 | | Crystal structure of Fub7 in complex with vinylglycine ketimine | | Descriptor: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid, Sulfhydrylase FUB7 | | Authors: | Hai, Y. | | Deposit date: | 2022-10-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Molecular and Structural Basis for C gamma-C Bond Formation by PLP-Dependent Enzyme Fub7.
Angew.Chem.Int.Ed.Engl., 63, 2024
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5MEY
 | | Crystal structure of Smad4-MH1 bound to the GGCGC site. | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2016-11-16 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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5NM9
 | | Crystal structure of the placozoa Trichoplax adhaerens Smad4-MH1 bound to the GGCGC site. | | Descriptor: | DNA (5'-D(P*AP*TP*GP*CP*GP*GP*GP*CP*GP*CP*GP*CP*CP*CP*GP*CP*AP*T)-3'), Mothers against decapentaplegic homolog, ZINC ION | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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5MEZ
 | | Crystal structure of Smad4-MH1 bound to the GGCT site. | | Descriptor: | CHLORIDE ION, DNA (5'-D(P*GP*CP*AP*GP*GP*CP*TP*AP*GP*CP*CP*TP*GP*CP*A)-3'), MH1 domain of human Smad4, ... | | Authors: | Kaczmarska, Z, Freier, R, Marquez, J.A, Macias, M.J. | | Deposit date: | 2016-11-16 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors.
Nat Commun, 8, 2017
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