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5RA4
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BU of 5ra4 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha
Descriptor: (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine, 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 (1.59 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
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BU of 5r85 by Molmil
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
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BU of 5r8g by Molmil
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
5R8X
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BU of 5r8x by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11396a in complex with MAP kinase p38-alpha
Descriptor: (2-phenoxyphenyl)methanamine, 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 (1.73 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
5R9D
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BU of 5r9d by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c 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 (1.69 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
5R9T
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BU of 5r9t by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha
Descriptor: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, 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 (1.8 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
5RA9
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BU of 5ra9 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08051b in complex with MAP kinase p38-alpha
Descriptor: 4-chloranylthieno[3,2-d]pyrimidine, 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 (1.68 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
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BU of 5r8e by Molmil
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
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BU of 5r8q by Molmil
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
5R98
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BU of 5r98 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha
Descriptor: 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide, 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 (1.68 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
5R9N
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BU of 5r9n by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a 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 (1.688 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
5R9Z
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BU of 5r9z by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha
Descriptor: 2-[(4-chlorophenyl)amino]benzamide, 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 (1.66 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
5R8C
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BU of 5r8c by Molmil
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
5R8U
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BU of 5r8u by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha
Descriptor: 3,4-dihydro-2~{H}-chromene-6-carboxamide, 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 (1.48 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
5R9B
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BU of 5r9b by Molmil
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
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BU of 5r9s by Molmil
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
5R8D
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BU of 5r8d by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA
Descriptor: 2-(trifluoromethyl)pyrimidine-5-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 (1.47 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
5R8V
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BU of 5r8v by Molmil
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
5R9A
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BU of 5r9a by Molmil
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
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BU of 5r9q by Molmil
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
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BU of 5ra5 by Molmil
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
5R87
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BU of 5r87 by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, 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
5R8L
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BU of 5r8l by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, 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 (1.56 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
5R93
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BU of 5r93 by Molmil
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
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BU of 5r9k by Molmil
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

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数据于2024-11-13公开中

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