6SO2
| Fragment N13460a in complex with MAP kinase p38-alpha | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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 | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-09-01 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 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
|
|
6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | Descriptor: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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
|
|
6SP9
| Fragment KCL802 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 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
|
|
6SOD
| Fragment N14056a in complex with MAP kinase p38-alpha | Descriptor: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | 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
|
|
6SOV
| Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-30 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | 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 | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | 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 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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
|
|
6SOT
| Fragment N11290a in complex with MAP kinase p38-alpha | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 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
|
|
6SOU
| Fragment N13565a in complex with MAP kinase p38-alpha | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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
|
|
1QU9
| 1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI | Descriptor: | YJGF PROTEIN | Authors: | Volz, K. | Deposit date: | 1999-07-07 | Release date: | 1999-12-01 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli Protein Sci., 8, 1999
|
|
6Y7Y
| Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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
|
|
6Y80
| Fragment KCL_916 in complex with MAP kinase p38-alpha | Descriptor: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | 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
|
|
6Y81
| Fragment KCL_1088 in complex with MAP kinase p38-alpha | Descriptor: | (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, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | 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
|
|
1V0P
| Structure of P. falciparum PfPK5-Purvalanol B ligand complex | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG, PURVALANOL B | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | Deposit date: | 2004-04-01 | Release date: | 2004-05-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure, 11, 2003
|
|
1V0B
| Crystal structure of the t198a mutant of pfpk5 | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | Deposit date: | 2004-03-26 | Release date: | 2004-03-31 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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 | Descriptor: | CHLORIDE ION, NICKEL (II) ION, right-handed coiled coil trimer | Authors: | Plecs, J.J, Harbury, P.B, Kim, P.S, Alber, T. | Deposit date: | 2004-05-28 | Release date: | 2004-10-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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 | Descriptor: | 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID, CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | Deposit date: | 2004-03-31 | Release date: | 2004-04-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure, 11, 2003
|
|
3EGK
| KNOBLE Inhibitor | Descriptor: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | Authors: | Baum, B, Heine, A, Klebe, G, Muenzel, M. | Deposit date: | 2008-09-10 | Release date: | 2008-09-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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
|
|
1OB3
| Structure of P. falciparum PfPK5 | Descriptor: | CELL DIVISION CONTROL PROTEIN 2 HOMOLOG | Authors: | Holton, S, Merckx, A, Burgess, D, Doerig, C, Noble, M, Endicott, J. | Deposit date: | 2003-01-24 | Release date: | 2004-01-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition Structure, 11, 2003
|
|
1LLH
| ARE CARBOXY TERMINII OF HELICES CODED BY THE LOCAL SEQUENCE OR BY TERTIARY STRUCTURE CONTACTS | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme | Authors: | Sagermann, M, Martensson, L.-G, Baase, W.A, Matthews, B.W. | Deposit date: | 2002-04-28 | Release date: | 2002-05-15 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A test of proposed rules for helix capping: Implications for protein design Protein Sci., 11, 2002
|
|
1JQU
| |
5FT3
| Aedes aegypti GSTe2 | Descriptor: | GLUTATHIONE, GLUTATHIONE S-TRANSFERASE EPSILON 2 | Authors: | Yunta, C. | Deposit date: | 2016-01-11 | Release date: | 2017-02-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.431 Å) | Cite: | A Simple Test for the Determination of Ddt on Sprayed Surfaces To be Published
|
|
5R87
| |
5R8L
| |