6YRY
 
 | |
6Y81
 | | Fragment KCL_1088 in complex with MAP kinase p38-alpha | | 分子名称: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-03 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6YFW
 | |
6YFX
 | |
6YCW
 | | Fragment KCL_K767 in complex with MAP kinase p38-alpha | | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-19 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6Y7X
 | | Fragment KCL_771 in complex with MAP kinase p38-alpha | | 分子名称: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-02 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6YGK
 | |
6YCU
 | | Fragment KCL_K777 in complex with MAP kinase p38-alpha | | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-19 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6Y7W
 | | Fragment KCL_1337 in complex with MAP kinase p38-alpha | | 分子名称: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | De Nicola, G.F, Nichols, C.E. | | 登録日 | 2020-03-02 | | 公開日 | 2020-03-11 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6Z0D
 | |
6LRE
 | | Human cGAS catalytic domain bound with compound 3 | | 分子名称: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
|
|
6LRK
 | | Human cGAS catalytic domain bound with compound 40 | | 分子名称: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
|
|
6LRI
 | | Human cGAS catalytic domain bound with compound 17 | | 分子名称: | 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
|
|
1OB3
 | | Structure of P. falciparum PfPK5 | | 分子名称: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | 著者 | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | 登録日 | 2003-01-24 | | 公開日 | 2004-01-23 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
|
|
5FT3
 | | Aedes aegypti GSTe2 | | 分子名称: | GLUTATHIONE, GLUTATHIONE S-TRANSFERASE EPSILON 2 | | 著者 | Yunta, C. | | 登録日 | 2016-01-11 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.431 Å) | | 主引用文献 | A Simple Test for the Determination of Ddt on Sprayed Surfaces
To be Published
|
|
3EGK
 | | KNOBLE Inhibitor | | 分子名称: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Baum, B, Heine, A, Klebe, G, Muenzel, M. | | 登録日 | 2008-09-10 | | 公開日 | 2008-09-30 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding
Angew.Chem.Int.Ed.Engl., 46, 2007
|
|
1V0B
 | | Crystal structure of the t198a mutant of pfpk5 | | 分子名称: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | 著者 | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | 登録日 | 2004-03-26 | | 公開日 | 2004-03-31 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
|
|
1TGG
 | | RH3 DESIGNED RIGHT-HANDED COILED COIL TRIMER | | 分子名称: | CHLORIDE ION, NICKEL (II) ION, right-handed coiled coil trimer | | 著者 | Plecs, J.J, Harbury, P.B, Kim, P.S, Alber, T. | | 登録日 | 2004-05-28 | | 公開日 | 2004-10-12 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural test of the parameterized-backbone method for protein design
J.Mol.Biol., 342, 2004
|
|
1V0O
 | | Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex | | 分子名称: | 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | | 著者 | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | 登録日 | 2004-03-31 | | 公開日 | 2004-04-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
|
|
1V0P
 | | Structure of P. falciparum PfPK5-Purvalanol B ligand complex | | 分子名称: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG, PURVALANOL B | | 著者 | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | | 登録日 | 2004-04-01 | | 公開日 | 2004-05-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Structure, 11, 2003
|
|
6BGA
 | | 2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ... | | 著者 | Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C. | | 登録日 | 2017-10-27 | | 公開日 | 2018-07-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.307 Å) | | 主引用文献 | Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
6SO2
 | | Fragment N13460a in complex with MAP kinase p38-alpha | | 分子名称: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | | 著者 | Nichols, C.E, De Nicola, G.F. | | 登録日 | 2019-08-28 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6SPL
 | | Fragment KCL615 in complex with MAP kinase p38-alpha | | 分子名称: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | 著者 | Nichols, C.E, De Nicola, G.F. | | 登録日 | 2019-09-01 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6SO1
 | | Fragment N13569a in complex with MAP kinase p38-alpha | | 分子名称: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Nichols, C.E, De Nicola, G.F. | | 登録日 | 2019-08-28 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
6SOI
 | | Fragment N13788a in complex with MAP kinase p38-alpha | | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Nichols, C.E, De Nicola, G.F. | | 登録日 | 2019-08-29 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
|
|
