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5RA3
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BU of 5ra3 by Molmil
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
5DV6
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BU of 5dv6 by Molmil
Human PPARgamma ligand binding dmain complexed with SB1404 in a covalent bonded form
Descriptor: N-methylidene-3-nitrobenzamide, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
Authors:Jang, J.Y.
Deposit date:2015-09-21
Release date:2016-09-21
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Human PPARgamma ligand binding dmain complexed with SB1404 in a covalent bonded form
To Be Published
7OGM
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BU of 7ogm by Molmil
A cooperative PNPase-Hfq-RNA carrier complex facilitates bacterial riboregulation. PNPase-3'ETS(leuZ)-Hfq
Descriptor: 3'ETS(LeuZ), Polyribonucleotide nucleotidyltransferase, RNA-binding protein Hfq
Authors:Dendooven, T, Sinha, D, Roesoleva, A, Cameron, T.A, De Lay, N, Luisi, B.F, Bandyra, K.
Deposit date:2021-05-06
Release date:2021-07-07
Last modified:2024-07-10
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:A cooperative PNPase-Hfq-RNA carrier complex facilitates bacterial riboregulation.
Mol.Cell, 81, 2021
5DWL
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BU of 5dwl by Molmil
Human PPARgamma ligand binding dmain in complex with SR1664
Descriptor: 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
Authors:Jang, J.Y.
Deposit date:2015-09-22
Release date:2016-09-21
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Human PPARgamma ligand binding dmain in complex with SR1664
To Be Published
6DCU
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BU of 6dcu by Molmil
Crystal structure of PPAR gamma co-crystallized with nTZDpa
Descriptor: 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Mou, T.C, Chrisman, I.M, Hughes, T.S, Sprang, S.R.
Deposit date:2018-05-08
Release date:2019-05-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Crystal structure of PPAR gamma in complex with NMP422
To Be Published
5DV8
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BU of 5dv8 by Molmil
Human PPARgamma ligand binding dmain complexed with SB1451 in a covalent bonded form
Descriptor: N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma
Authors:Jang, J.Y.
Deposit date:2015-09-21
Release date:2016-09-21
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Human PPARgamma ligand binding dmain complexed with SB1451 in a covalent bonded form
To Be Published
5R95
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BU of 5r95 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL093 in complex with MAP kinase p38-alpha
Descriptor: 1,2-ETHANEDIOL, 1-(4-aminophenyl)pyrrole-2,5-dione, 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 (1.59 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
5R9G
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BU of 5r9g by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment PC587 in complex with MAP kinase p38-alpha
Descriptor: (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol, 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
5R9X
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BU of 5r9x by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13611a 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 (1.72 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
8SCB
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BU of 8scb by Molmil
Terminating ribosome with SRI-41315
Descriptor: (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione, 18S_rRNA, 28S_rRNA, ...
Authors:Yip, M.C.J, Coelho, J.P.L, Oltion, K, Tauton, J, Shao, S.
Deposit date:2023-04-05
Release date:2023-12-27
Last modified:2024-10-09
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:The eRF1 degrader SRI-41315 acts as a molecular glue at the ribosomal decoding center.
Nat.Chem.Biol., 20, 2024
5R94
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BU of 5r94 by Molmil
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
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BU of 5r9h by Molmil
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
5R9Y
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BU of 5r9y by Molmil
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
7PVU
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BU of 7pvu by Molmil
Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1
Descriptor: Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide
Authors:Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R.
Deposit date:2021-10-05
Release date:2023-05-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.154 Å)
Cite:Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway.
Nat Commun, 14, 2023
7ONB
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BU of 7onb by Molmil
Structure of the U2 5' module of the A3'-SSA complex
Descriptor: MINX, PHD finger-like domain-containing protein 5A, RNU2, ...
Authors:Cretu, C, Pena, V.
Deposit date:2021-05-25
Release date:2021-08-04
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
5R8Y
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BU of 5r8y by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b 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 (1.679 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
5R9F
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BU of 5r9f by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha
Descriptor: 2-(4-aminophenyl)benzoic 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 (1.986 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
5R9V
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BU of 5r9v by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a 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 (1.45 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
5R92
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BU of 5r92 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha
Descriptor: (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, 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 (1.66 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
5R9I
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BU of 5r9i by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha
Descriptor: 1,2-ETHANEDIOL, 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 (1.813 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
5R9W
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BU of 5r9w by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a 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 (1.89 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
6WP7
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BU of 6wp7 by Molmil
Avenolide Binding Autoregulator AvaR1
Descriptor: AvaR1
Authors:Kapoor, I, Olivares, P.J, Nair, S.K.
Deposit date:2020-04-26
Release date:2020-06-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Biochemical basis for the regulation of biosynthesis of antiparasitics by bacterial hormones.
Elife, 9, 2020
6O1K
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BU of 6o1k by Molmil
Architectural principles for Hfq/Crc-mediated regulation of gene expression. Hfq-Crc-amiE 2:2:2 complex (core complex)
Descriptor: Catabolite repression control protein, RNA (5'-R(*AP*AP*AP*AP*AP*UP*AP*AP*CP*AP*AP*CP*AP*AP*GP*AP*GP*G)-3'), RNA-binding protein Hfq
Authors:Pei, X.Y, Dendooven, T, Sonnleitner, E, Chen, S, Blasi, U, Luisi, B.F.
Deposit date:2019-02-20
Release date:2019-03-13
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (3.13 Å)
Cite:Architectural principles for Hfq/Crc-mediated regulation of gene expression
Elife, 8, 2019
5R90
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BU of 5r90 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha
Descriptor: 2,5-diphenyl-4~{H}-pyrazol-3-one, 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 (1.619 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
5R9J
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BU of 5r9j by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha
Descriptor: 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, 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 (1.52 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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