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2K2A
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BU of 2k2a by Molmil
Solution Structure of the Apo C terminal domain of Lethocerus troponin C isoform F1
Descriptor: Troponin C
Authors:De Nicola, G.F, Kelly, G, Bullard, B, McCormick, J.
Deposit date:2008-03-29
Release date:2009-04-07
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Solution structure of the Apo C-terminal domain of the Lethocerus F1 troponin C isoform.
Biochemistry, 49, 2010
6Y7Z
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BU of 6y7z by Molmil
Fragment KCL_914 in complex with MAP kinase p38-alpha
Descriptor: 1-(1-adamantyl)-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 (1.35 Å)
Cite:Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
6Y85
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BU of 6y85 by Molmil
Fragment KCL_1410 in complex with MAP kinase p38-alpha
Descriptor: 1-(1-adamantylmethyl)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:2020-03-03
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Fragment KCL_1410 in complex with MAP kinase p38-alpha
To Be Published
6Y8I
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BU of 6y8i by Molmil
Fragment KCL_I013 in complex with IL-1-beta
Descriptor: 1-(5-bromanylpyridin-2-yl)-3-(2-hydroxyethyl)urea, Interleukin-1 beta, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-05
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Fragment KCL_I013 in complex with IL-1-beta
To Be Published
6Y82
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BU of 6y82 by Molmil
Fragment KCL_804 in complex with MAP kinase p38-alpha
Descriptor: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-03
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Fragment KCL_804 in complex with MAP kinase p38-alpha
To Be Published
6Y8H
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BU of 6y8h by Molmil
Novel p38-alpha crystal lattice with highly exposed p38/TAB1 non-canonical PPI surface.
Descriptor: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, CHLORIDE ION, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-05
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Novel p38-alpha crystal lattice with highly exposed p38/TAB1 non-canonical PPI surface.
To Be Published
6Y8M
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BU of 6y8m by Molmil
Fragment bikinin bound to Interleukin 1 beta
Descriptor: 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid, Interleukin-1 beta, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-05
Release date:2020-03-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment bikinin bound to Interleukin 1 beta
To Be Published
5R7W
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BU of 5r7w by Molmil
PanDDA analysis group deposition of ground-state model of INTERLEUKIN-1 BETA
Descriptor: Interleukin-1 beta, SULFATE ION
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-02
Release date:2020-04-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:PanDDA analysis group deposition of ground-state model
To Be Published
6Y7Y
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BU of 6y7y by Molmil
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
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BU of 6y80 by Molmil
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
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BU of 6y81 by Molmil
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
6Y7X
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BU of 6y7x by Molmil
Fragment KCL_771 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, 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 (1.45 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
6YCW
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BU of 6ycw by Molmil
Fragment KCL_K767 in complex with MAP kinase p38-alpha
Descriptor: 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, Mitogen-activated protein kinase 14, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-19
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.34 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
6Y7W
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BU of 6y7w by Molmil
Fragment KCL_1337 in complex with MAP kinase p38-alpha
Descriptor: (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, ...
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 (1.39 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
6YCU
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BU of 6ycu by Molmil
Fragment KCL_K777 in complex with MAP kinase p38-alpha
Descriptor: 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, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-19
Release date:2020-04-08
Last modified:2024-01-24
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
6ZLR
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BU of 6zlr by Molmil
Soaking competent crystal form of the SARS-CoV-2 Receptor Binding Domain (RBD):CR3022 complex.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CR3022 FAB HEAVY CHAIN, CR3022 FAB LIGHT CHAIN, ...
Authors:de Nicola, G.F, Nichols, C.E.
Deposit date:2020-07-01
Release date:2020-12-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:A New Crystal Form of the SARS-CoV-2 Receptor Binding Domain: CR3022 Complex-An Ideal Target for In-Crystal Fragment Screening of the ACE2 Binding Site Surface.
Front Pharmacol, 11, 2020
5NZZ
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BU of 5nzz by Molmil
Crystal structure of phosphorylated p38aMAPK in complex with TAB1
Descriptor: MAGNESIUM ION, Mitogen-activated protein kinase 14, NICKEL (II) ION, ...
Authors:Nichols, C.E, De Nicola, G.F.
Deposit date:2017-05-15
Release date:2018-05-30
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The TAB1-p38 alpha complex aggravates myocardial injury and can be targeted by small molecules.
JCI Insight, 3, 2018
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

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