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5R8N	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA Descriptor: 3-ethoxy-~{N}-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.48 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
5R8M	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1818332938 in complex with INTERLEUKIN-1 BETA Descriptor: 1-[(3~{R})-3-azanylpiperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.39 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
5R86	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 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
5R8H	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 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
5R8K	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA Descriptor: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 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
5R85	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA Descriptor: 3,3,3-tris(fluoranyl)-1-piperazin-1-yl-propan-1-one, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.44 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
5R8G	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.43 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
5R8E	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.35 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
5R8Q	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA Descriptor: 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.23 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
5R8C	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 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
5R8I	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA Descriptor: (1~{R})-1-(4-ethoxyphenyl)ethanamine, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 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
5R8B	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA Descriptor: 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 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
5R88	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA Descriptor: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Interleukin-1 beta, SULFATE ION Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.48 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
5R8P	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA Descriptor: Interleukin-1 beta, SULFATE ION, ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine Authors: De Nicola, G.F, Nichols, C.E. Deposit date: 2020-03-03 Release date: 2020-04-22 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
4A8F	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*DAP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (3.3 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8O	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.67 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8Y	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*TP*TP*TP*TP*CP*GP*CP*GP*TP*AP*AP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (3.41 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8W	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*TP*TP*CP*GP*CP*GP*TP*AP*AP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (3.04 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8K	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*AP*AP*TP*CP)-3', 5'-D(*TP*CP)-3', GUANOSINE-5'-TRIPHOSPHATE, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (3.5 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8M	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*AP*AP*TP*CP)-3', ADENOSINE-5'-TRIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.92 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8Q	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*DTP*TP*CP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (3.06 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
4A8S	Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation Descriptor: 5'-D(*TP*TP*TP*TP*CP*GP*CP*GP*TP*AP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... Authors: Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. Deposit date: 2011-11-21 Release date: 2012-07-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation. J.Virol., 86, 2012
5KWX	NMR Solution Structure of Designed Peptide NC_EEH_D1 Descriptor: Designed peptide NC_EEH_D1 Authors: Harvey, P.J, Craik, D.J. Deposit date: 2016-07-19 Release date: 2016-09-21 Last modified: 2023-06-14 Method: SOLUTION NMR Cite: Accurate de novo design of hyperstable constrained peptides. Nature, 538, 2016
5KWO	NMR Solution Structure of Designed Peptide NC_EHE_D1 Descriptor: Designed peptide NC_EHE_D1 Authors: Harvey, P.J, Craik, D.J. Deposit date: 2016-07-18 Release date: 2016-09-21 Last modified: 2016-11-02 Method: SOLUTION NMR Cite: Accurate de novo design of hyperstable constrained peptides. Nature, 538, 2016
5KX2	NMR Solution Structure of Designed Peptide NC_cEE_D1 Descriptor: Designed peptide NC_cEE_D1 Authors: Harvey, P.J, Craik, D.J. Deposit date: 2016-07-19 Release date: 2016-09-21 Last modified: 2023-06-14 Method: SOLUTION NMR Cite: Accurate de novo design of hyperstable constrained peptides. Nature, 538, 2016

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