3HA8
| THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | Authors: | Zhao, B, Clark, M.A. | Deposit date: | 2009-05-01 | Release date: | 2009-08-04 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
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5JDC
| Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | Deposit date: | 2016-04-16 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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5JCX
| Trypanosoma brucei PTR1 in complex with inhibitor NP-29 | Descriptor: | 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello Iacono, L, Mangani, S. | Deposit date: | 2016-04-15 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem., 59, 2016
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3HA6
| Crystal structure of aurora A in complex with TPX2 and compound 10 | Descriptor: | N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine, Serine/threonine-protein kinase 6, Targeting protein for Xklp2 | Authors: | Zhao, B, Clark, M.A. | Deposit date: | 2009-05-01 | Release date: | 2009-08-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat.Chem.Biol., 5, 2009
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1NVO
| Solution structure of a four-helix bundle model, apo-DF1 | Descriptor: | Homodimeric Alpha2 Four-Helix Bundle | Authors: | Maglio, O, Nastri, F, Pavone, V, Lombardi, A, DeGrado, W.F. | Deposit date: | 2003-02-04 | Release date: | 2003-03-25 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Preorganization of molecular binding sites in designed diiron proteins Proc.Natl.Acad.Sci.USA, 100, 2003
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5MZ3
| P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | Authors: | Cowan-Jacob, S.W, Scheufler, C. | Deposit date: | 2017-01-30 | Release date: | 2017-11-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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6GD4
| Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188) | Descriptor: | 2-amino-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-04-21 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GCQ
| Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192) | Descriptor: | 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GCL
| Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020) | Descriptor: | 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GCP
| Trypanosoma brucei PTR1 in complex with inhibitor 2d (F186) | Descriptor: | 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GDP
| Trypanosoma brucei PTR1 in complex with inhibitor 4l (F162) | Descriptor: | 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-24 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GEX
| Trypanosoma brucei PTR1 in complex with inhibitor 2h (F246) | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide, ACETATE ION, GLYCEROL, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-27 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GEY
| Trypanosoma brucei PTR1 in complex with inhibitor 4g (F125) | Descriptor: | 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-04-27 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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8U17
| The ternary complex structure of DDB1-CRBN-SALL4(ZF1,2)-long bound to Pomalidomide | Descriptor: | DNA damage-binding protein 1, Protein cereblon, S-Pomalidomide, ... | Authors: | Clifton, M.C, Ma, X, Ornelas, E. | Deposit date: | 2023-08-30 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and biophysical comparisons of the pomalidomide- and CC-220-induced interactions of SALL4 with cereblon. Sci Rep, 13, 2023
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8U15
| The ternary complex structure of DDB1-CRBN-SALL4(ZF1,2)-short bound to CC-220 | Descriptor: | (3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione, DDB1, Protein cereblon, ... | Authors: | Clifton, M.C, Ma, X, Ornelas, E. | Deposit date: | 2023-08-30 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural and biophysical comparisons of the pomalidomide- and CC-220-induced interactions of SALL4 with cereblon. Sci Rep, 13, 2023
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8U16
| The ternary complex structure of DDB1-CRBN-SALL4(ZF1,2)-short bound to Pomalidomide | Descriptor: | 1,2-ETHANEDIOL, DNA damage-binding protein 1, Protein cereblon, ... | Authors: | Clifton, M.C, Ma, X, Ornelas, E. | Deposit date: | 2023-08-30 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural and biophysical comparisons of the pomalidomide- and CC-220-induced interactions of SALL4 with cereblon. Sci Rep, 13, 2023
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6GD0
| Trypanosoma brucei PTR1 in complex with inhibitor 4g (F133) | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-04-20 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GCK
| Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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6GDO
| Trypanosoma brucei PTR1 in complex with inhibitor 2g (F240) | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-24 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
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1M8S
| Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 5.9) | Descriptor: | 1,4-BUTANEDIOL, CADMIUM ION, phospholipase a2 | Authors: | Xu, S, Gu, L, Zhou, Y, Lin, Z. | Deposit date: | 2002-07-25 | Release date: | 2003-02-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio Biochem.Biophys.Res.Commun., 300, 2003
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7XBF
| The complex structure of RshSTT182/200 RBD-insert2 bound to human ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, RshSTT182/200 coronavirus receptor binding domain insert2, ... | Authors: | Hu, Y, Liu, K.F, Han, P, Qi, J.X. | Deposit date: | 2022-03-21 | Release date: | 2023-01-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Host range and structural analysis of bat-origin RshSTT182/200 coronavirus binding to human ACE2 and its animal orthologs. Embo J., 42, 2023
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7XBG
| The crystal structure of RshSTT182/200 RBD-insert2-T346R-Y496G mutant in complex with human ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | Authors: | Hu, Y, Liu, K.F, Han, P, Qi, J.X. | Deposit date: | 2022-03-21 | Release date: | 2023-01-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Host range and structural analysis of bat-origin RshSTT182/200 coronavirus binding to human ACE2 and its animal orthologs. Embo J., 42, 2023
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7XBH
| The complex structure of RshSTT182/200 RBD bound to human ACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, RshSTT182/200 coronavirus receptor binding domain, ... | Authors: | Hu, Y, Liu, K.F, Han, P, Qi, J.X. | Deposit date: | 2022-03-21 | Release date: | 2023-01-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Host range and structural analysis of bat-origin RshSTT182/200 coronavirus binding to human ACE2 and its animal orthologs. Embo J., 42, 2023
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1M8R
| Crystal Structures of Cadmium-binding Acidic Phospholipase A2 from the Venom of Agkistrodon halys pallas at 1.9 Resolution (crystal grown at pH 7.4) | Descriptor: | 1,4-BUTANEDIOL, CADMIUM ION, phospholipase A2 | Authors: | Xu, S, Gu, L, Zhou, Y, Lin, Z. | Deposit date: | 2002-07-25 | Release date: | 2003-02-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of cadmium-binding acidic phospholipase A(2) from the venom of Agkistrodon halys Pallas at 1.9A resolutio Biochem.Biophys.Res.Commun., 300, 2003
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5C1U
| Crystal structure of EV71 3C Proteinase in complex with Compound Xb | Descriptor: | (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide, 3C proteinase | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | Deposit date: | 2015-06-15 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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