PDB: 36667 resultsInfo pagesStatus searchChemie searchBIRD

---

5R9B	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.657 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
5R9S	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha Descriptor: 5-(4-chlorophenyl)furan-2-carbohydrazide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.7 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
6Y8C	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ... Authors: Oebbeke, M, Heine, A, Klebe, G. Deposit date: 2020-03-04 Release date: 2020-09-30 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.76 Å) Cite: A crystallographic study of cAMP-dependent protein kinase A in complex with different Fasudil-derivatives To Be Published
6W21	ClpAP Engaged2 State bound to RepA-GFP Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-05-13 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3.3 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
6Y89	Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ... Authors: Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. Deposit date: 2020-03-04 Release date: 2021-03-31 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.56 Å) Cite: Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
6W22	ClpA Engaged1 State bound to RepA-GFP (ClpA Focused Refinement) Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-04-29 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
6W25	Crystal structure of the Melanocortin-4 Receptor (MC4R) in complex with SHU9119 Descriptor: CALCIUM ION, Melanocortin receptor 4,GlgA glycogen synthase,Melanocortin receptor 4, OLEIC ACID, ... Authors: Yu, J, Gimenez, L.E, Hernandez, C.C, Wu, Y, Wein, A.H, Han, G.W, McClary, K, Mittal, S.R, Burdsall, K, Stauch, B, Wu, L, Stevens, S.N, Peisley, A, Williams, S.Y, Chen, V, Millhauser, G.L, Zhao, S, Cone, R.D, Stevens, R.C. Deposit date: 2020-03-04 Release date: 2020-04-29 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.75 Å) Cite: Determination of the melanocortin-4 receptor structure identifies Ca2+as a cofactor for ligand binding. Science, 368, 2020
6W23	ClpA Disengaged State bound to RepA-GFP (Focused Classification) Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-05-06 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3.1 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
6W1Z	ClpAP Engaged1 State bound to RepA-GFP Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-05-06 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (2.7 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
6W24	ClpA Engaged2 State bound to RepA-GFP (Focused Classification) Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-05-06 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
6W20	ClpAP Disengaged State bound to RepA-GFP Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... Authors: Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. Deposit date: 2020-03-04 Release date: 2020-05-06 Last modified: 2024-03-06 Method: ELECTRON MICROSCOPY (3 Å) Cite: Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
5R93	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL077 in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.489 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
5R9K	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14246a in complex with MAP kinase p38-alpha Descriptor: 2,3-dihydro-1-benzoxepine-5-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.498 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
5RA2	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09036b in complex with MAP kinase p38-alpha Descriptor: 1-(3-methylpyridin-2-yl)-1,4-diazepane, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 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
5R9L	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14274a in complex with MAP kinase p38-alpha Descriptor: (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol, CHLORIDE ION, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.47 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
5RA3	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N10836b in complex with MAP kinase p38-alpha Descriptor: (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 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
5R94	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL081 in complex with MAP kinase p38-alpha Descriptor: 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.45 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
5R9H	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ658 in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.49 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
5R8V	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N09139b in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.479 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
5R9Y	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13619a in complex with MAP kinase p38-alpha Descriptor: 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 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
5R9A	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha Descriptor: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.53 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
5R9Q	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N07422b in complex with MAP kinase p38-alpha Descriptor: 1-phenylmethoxyurea, CHLORIDE ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.645 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
5RA5	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11302a in complex with MAP kinase p38-alpha Descriptor: (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 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
5R91	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL057 in complex with MAP kinase p38-alpha Descriptor: 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol, ACETATE ION, CHLORIDE ION, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.731 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
5R9M	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13418a in complex with MAP kinase p38-alpha Descriptor: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-04 Release date: 2020-07-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.809 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

<366367368369370371372373374375376377378379380381>