Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
4X21
DownloadVisualize
BU of 4x21 by Molmil
The MAP kinase JNK3 as target for halogen bonding
Descriptor: CHLORIDE ION, Mitogen-activated protein kinase 10, N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
Authors:Lange, A, Buettner, F.M, Guenther, M.B, Zimmermann, M.O, Hennig, S, Laufer, S.A, Stehle, T, Boeckler, F.
Deposit date:2014-11-25
Release date:2015-11-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond.
J.Am.Chem.Soc., 137, 2015
3ZYA
DownloadVisualize
BU of 3zya by Molmil
Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone
Descriptor: 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE, MITOGEN-ACTIVATED PROTEIN KINASE 14
Authors:Romir, J, Koeberle, S.C, Laufer, S.A, Stehle, T.
Deposit date:2011-08-18
Release date:2011-12-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Skepinone-L is a Selective P38 Mitogen-Activated Protein Kinase Inhibitor.
Nat.Chem.Biol., 8, 2011
6GL9
DownloadVisualize
BU of 6gl9 by Molmil
Crystal structure of JAK3 in complex with Compound 10 (FM475)
Descriptor: (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ...
Authors:Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2018-05-23
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
6GLA
DownloadVisualize
BU of 6gla by Molmil
Crystal structure of JAK3 in complex with Compound 11 (FM481)
Descriptor: (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ...
Authors:Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2018-05-23
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
6GLB
DownloadVisualize
BU of 6glb by Molmil
Crystal structure of JAK3 in complex with Compound 20 (FM484)
Descriptor: 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ...
Authors:Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2018-05-23
Release date:2018-06-27
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
5LWN
DownloadVisualize
BU of 5lwn by Molmil
Crystal structure of JAK3 in complex with Compound 5 (FM409)
Descriptor: (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ...
Authors:Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2016-09-18
Release date:2016-10-26
Last modified:2016-11-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
5LWM
DownloadVisualize
BU of 5lwm by Molmil
Crystal structure of JAK3 in complex with Compound 4 (FM381)
Descriptor: 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ...
Authors:Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2016-09-18
Release date:2016-10-26
Last modified:2016-11-30
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
8HI9
DownloadVisualize
BU of 8hi9 by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with Robinetin
Descriptor: 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, 3C-like proteinase nsp5
Authors:Su, H.X, Xie, H, Li, M.J, Xu, Y.C.
Deposit date:2022-11-19
Release date:2023-10-25
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of Polyphenolic Natural Products as SARS-CoV-2 M pro Inhibitors for COVID-19.
Pharmaceuticals, 16, 2023
8FV4
DownloadVisualize
BU of 8fv4 by Molmil
EGFR(T790M/V948R) in complex with compound 2 (LN5993)
Descriptor: Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ...
Authors:Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E.
Deposit date:2023-01-18
Release date:2024-01-17
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
8FV3
DownloadVisualize
BU of 8fv3 by Molmil
EGFR(T790M/V948R) in complex with compound 1 (LN4503)
Descriptor: Epidermal growth factor receptor, MAGNESIUM ION, N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide, ...
Authors:Ogboo, B.C, Heppner, D.E.
Deposit date:2023-01-18
Release date:2024-01-17
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
4L8M
DownloadVisualize
BU of 4l8m by Molmil
Human p38 MAP kinase in complex with a Dibenzoxepinone
Descriptor: Mitogen-activated protein kinase 14, N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide, octyl beta-D-glucopyranoside
Authors:Richters, A, Mayer-Wrangowski, S.C, Gruetter, C, Rauh, D.
Deposit date:2013-06-17
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Metabolically Stable Dibenzo[b,e]oxepin-11(6H)-ones as Highly Selective p38 MAP Kinase Inhibitors: Optimizing Anti-Cytokine Activity in Human Whole Blood.
J.Med.Chem., 56, 2013
3UVP
DownloadVisualize
BU of 3uvp by Molmil
Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone
Descriptor: Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside
Authors:Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D.
Deposit date:2011-11-30
Release date:2012-11-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
3UVQ
DownloadVisualize
BU of 3uvq by Molmil
Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative
Descriptor: Mitogen-activated protein kinase 14, N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide, octyl beta-D-glucopyranoside
Authors:Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D.
Deposit date:2011-11-30
Release date:2012-12-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity.
J.Med.Chem., 56, 2013
3QUE
DownloadVisualize
BU of 3que by Molmil
Human p38 MAP Kinase in Complex with Skepinone-L
Descriptor: 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
Authors:Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D.
Deposit date:2011-02-23
Release date:2012-01-18
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
3QUD
DownloadVisualize
BU of 3qud by Molmil
Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone
Descriptor: Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
Authors:Gruetter, C, Rauh, D.
Deposit date:2011-02-23
Release date:2012-04-11
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile
To be Published
7UKV
DownloadVisualize
BU of 7ukv by Molmil
Wild type EGFR in complex with Lazertinib (YH25448)
Descriptor: Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Authors:Beyett, T.S, Pham, C, Eck, M.J, Heppner, D.E.
Deposit date:2022-04-02
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448).
Acs Med.Chem.Lett., 13, 2022
7UKW
DownloadVisualize
BU of 7ukw by Molmil
EGFR(T790M/V948R) in complex with Lazertinib (YH25448)
Descriptor: Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Authors:Pham, C.D, Heppner, D.E.
Deposit date:2022-04-02
Release date:2022-11-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448).
Acs Med.Chem.Lett., 13, 2022
7X6K
DownloadVisualize
BU of 7x6k by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w
Descriptor: 1H-indole-2-carbaldehyde, 3C-like proteinase
Authors:Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
Deposit date:2022-03-07
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
7X6J
DownloadVisualize
BU of 7x6j by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af
Descriptor: 3C-like proteinase, quinoline-2-carboxylic acid
Authors:Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
Deposit date:2022-03-07
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
6EQ9
DownloadVisualize
BU of 6eq9 by Molmil
Crystal structure of JNK3 in complex with AMP-PCP
Descriptor: BETA-MERCAPTOETHANOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Macedo, J.T, Stehle, T, Blaum, B.S.
Deposit date:2017-10-12
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
6EKD
DownloadVisualize
BU of 6ekd by Molmil
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine, BETA-MERCAPTOETHANOL, ...
Authors:Macedo, J.T, Stehle, T, Blaum, B.S.
Deposit date:2017-09-26
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
6EMH
DownloadVisualize
BU of 6emh by Molmil
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine, BETA-MERCAPTOETHANOL, ...
Authors:Macedo, J.T, Stehle, T, Blaum, B.S.
Deposit date:2017-10-02
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
5MTX
DownloadVisualize
BU of 5mtx by Molmil
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:2020-07-29
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
5MTY
DownloadVisualize
BU of 5mty by Molmil
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:2020-07-29
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
6WA2
DownloadVisualize
BU of 6wa2 by Molmil
Crystal structure of EGFR(T790M/V948R) in complex with LN3753
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
Authors:Heppner, D.E, Eck, M.J.
Deposit date:2020-03-24
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
J.Med.Chem., 65, 2022

 

12>

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon