5LHH
 
 | | Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide | | Descriptor: | 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Cecatiello, V, Pasqualato, S. | | Deposit date: | 2016-07-11 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
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5O8V
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5ML5
 | | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2016-12-06 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK.
Molecules, 22, 2017
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5MP9
 | | 26S proteasome in presence of ATP (s1) | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Wehmer, M, Rudack, T, Beck, F, Aufderheide, A, Pfeifer, G, Plitzko, J.M, Foerster, F, Schulten, K, Baumeister, W, Sakata, E. | | Deposit date: | 2016-12-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structural insights into the functional cycle of the ATPase module of the 26S proteasome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5MTX
 | | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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5MTY
 | | Dibenzosuberone inhibitor 8e in complex with p38 MAPK | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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5O8U
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8Q7R
 | | Ubiquitin ligation to substrate by a cullin-RING E3 ligase & Cdc34: NEDD8-CUL2-RBX1-ELOB/C-FEM1C with trapped UBE2R2~donor UB-Sil1 peptide | | Descriptor: | 5-azanyl-1-oxidanyl-pentan-2-one, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | | Deposit date: | 2023-08-16 | | Release date: | 2024-02-21 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (3.71 Å) | | Cite: | Cullin-RING ligases employ geometrically optimized catalytic partners for substrate targeting.
Mol.Cell, 84, 2024
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5MZ3
 | | P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | | Authors: | Cowan-Jacob, S.W, Scheufler, C. | | Deposit date: | 2017-01-30 | | Release date: | 2017-11-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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8A8M
 | | Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 6, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | | Authors: | Bowler, M.W, Juyoux, P, Pellegrini, E. | | Deposit date: | 2022-06-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-09-27 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation.
Science, 381, 2023
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6FVY
 | | 26S proteasome, s6 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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6FVT
 | | 26S proteasome, s1 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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6FVX
 | | 26S proteasome, s5 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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7QO1
 | | complex of DNA ligase I and FEN1 on PCNA and DNA | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA ligase 1, Flap endonuclease 1, ... | | Authors: | Blair, K, Tehseen, M, Raducanu, V.S, Shahid, T, Lancey, C, Cruehet, R, Hamdan, S, De Biasio, A. | | Deposit date: | 2021-12-23 | | Release date: | 2023-01-11 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Mechanism of human Lig1 regulation by PCNA in Okazaki fragment sealing.
Nat Commun, 13, 2022
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6FVV
 | | 26S proteasome, s3 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (5.4 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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5LHG
 | | Structure of the KDM1A/CoREST complex with the inhibitor 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide | | Descriptor: | 4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Cecatiello, V, Pasqualato, S. | | Deposit date: | 2016-07-11 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.34 Å) | | Cite: | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
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8PQL
 | | K48-linked ubiquitin chain formation with a cullin-RING E3 ligase and Cdc34: NEDD8-CUL2-RBX1-ELOB/C-FEM1C with trapped UBE2R2-donor UB-acceptor UB-SIL1 peptide | | Descriptor: | 5-azanylpentan-2-one, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | | Deposit date: | 2023-07-11 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Mechanism of millisecond Lys48-linked poly-ubiquitin chain formation by cullin-RING ligases.
Nat.Struct.Mol.Biol., 31, 2024
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6QDZ
 | | P38 alpha complex with AR117045 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | P38 alpha complex with AR117045
To Be Published
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6QE1
 | | P38 alpha complex with AR117046 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | P38 alpha complex with AR117045 and AR117046
To Be Published
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5MPA
 | | 26S proteasome in presence of ATP (s2) | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Wehmer, M, Rudack, T, Beck, F, Aufderheide, A, Pfeifer, G, Plitzko, J.M, Foerster, F, Schulten, K, Baumeister, W, Sakata, E. | | Deposit date: | 2016-12-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural insights into the functional cycle of the ATPase module of the 26S proteasome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6FVW
 | | 26S proteasome, s4 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-29 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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6FVU
 | | 26S proteasome, s2 state | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit 4 homolog, 26S proteasome regulatory subunit 6A, ... | | Authors: | Eisele, M.R, Reed, R.G, Rudack, T, Schweitzer, A, Beck, F, Nagy, I, Pfeifer, G, Plitzko, J.M, Baumeister, W, Tomko, R.J, Sakata, E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-08-22 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Expanded Coverage of the 26S Proteasome Conformational Landscape Reveals Mechanisms of Peptidase Gating.
Cell Rep, 24, 2018
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7M1X
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5OMH
 | | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-07-31 | | Release date: | 2019-03-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
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4FTG
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