Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
6XB9
DownloadVisualize
BU of 6xb9 by Molmil
Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with 3-hydroxypropionic acid
Descriptor: 3-HYDROXY-PROPANOIC ACID, CHLORIDE ION, Cysteine dioxygenase type I protein, ...
Authors:Kiser, P.D, Khadka, N, Shi, W, Pierce, B.S.
Deposit date:2020-06-05
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center.
J.Biol.Chem., 296, 2021
1VYZ
DownloadVisualize
BU of 1vyz by Molmil
Structure of CDK2 complexed with PNU-181227
Descriptor: CELL DIVISION PROTEIN KINASE 2, N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
Authors:Pevarello, P, Brasca, M.G, Amici, R, Orsini, P, Traquandi, G, Corti, L, Piutti, C, Sansonna, P, Villa, M, Pierce, B.S, Pulici, M, Giordano, G, Martina, K, Lfritzen, E, Nugent, R.A, Casale, E, Cameron, A, Ciomei, M, Roletto, F, Isacchi, A, Fogliatto, G, Pesenti, E, Pastori, W, Marsiglio, W, Leach, K.L, Clare, P.M, Fiorentini, F, Varasi, M, Vulpetti, A, Warpehoski, M.A.
Deposit date:2004-05-07
Release date:2004-06-17
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. 1. Lead Finding
J.Med.Chem., 47, 2004
1VYW
DownloadVisualize
BU of 1vyw by Molmil
Structure of CDK2/Cyclin A with PNU-292137
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE, ...
Authors:Pevarello, P, Brasca, M.G, Amici, R, Orsini, P, Traquandi, G, Corti, L, Piutti, C, Sansonna, P, Villa, M, Pierce, B.S, Pulici, M, Giordano, P, Martina, K, Fritzen, E.L, Nugent, R.A, Casale, E, Cameron, A, Ciomei, M, Roletto, F, Isacchi, A, Fogliatto, G, Pesenti, E, Pastori, W, Marsiglio, A, Leach, K.L, Clare, P.M, Fiorentini, F, Varasi, M, Vulpetti, A, Warpehoski, M.A.
Deposit date:2004-05-07
Release date:2004-06-10
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. Part 1. Lead Finding
J.Med.Chem., 47, 2004
6VNV
DownloadVisualize
BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
Descriptor: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNS
DownloadVisualize
BU of 6vns by Molmil
Crystal structure of TYK2 kinase with compound 13
Descriptor: (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNY
DownloadVisualize
BU of 6vny by Molmil
Crystal structure of TYK2 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6VNX
DownloadVisualize
BU of 6vnx by Molmil
Crystal structure of TYK2 kinase with compound 19
Descriptor: (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2020-01-29
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6W8L
DownloadVisualize
BU of 6w8l by Molmil
Crystal structure of JAK1 kinase with compound 10
Descriptor: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1
Authors:Vajdos, F.F.
Deposit date:2020-03-20
Release date:2020-04-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
6DBK
DownloadVisualize
BU of 6dbk by Molmil
Tyk2 with compound 8
Descriptor: 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
DownloadVisualize
BU of 6dbm by Molmil
Tyk2 with compound 23
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBN
DownloadVisualize
BU of 6dbn by Molmil
Jak1 with compound 23
Descriptor: Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
3FYK
DownloadVisualize
BU of 3fyk by Molmil
Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FZ1
DownloadVisualize
BU of 3fz1 by Molmil
Crystal structure of a benzthiophene inhibitor bound to human Cyclin-dependent Kinase-2 (CDK-2)
Descriptor: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, Cell division protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FYJ
DownloadVisualize
BU of 3fyj by Molmil
Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)
Descriptor: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, MAP kinase-activated protein kinase 2
Authors:Kurumbail, R.G, Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
7KOV
DownloadVisualize
BU of 7kov by Molmil
Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with thiocyanate
Descriptor: CHLORIDE ION, Cysteine dioxygenase type I protein, FE (III) ION, ...
Authors:Kiser, P.D.
Deposit date:2020-11-10
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center.
J.Biol.Chem., 296, 2021
3LCD
DownloadVisualize
BU of 3lcd by Molmil
Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R
Descriptor: Macrophage colony-stimulating factor 1 receptor, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine, SULFATE ION
Authors:Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J.
Deposit date:2010-01-10
Release date:2010-03-02
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode
Bioorg.Med.Chem.Lett., 20, 2010
3LCO
DownloadVisualize
BU of 3lco by Molmil
Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R
Descriptor: 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J.
Deposit date:2010-01-11
Release date:2010-09-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
5UIS
DownloadVisualize
BU of 5uis by Molmil
Crystal structure of IRAK4 in complex with compound 12
Descriptor: 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIQ
DownloadVisualize
BU of 5uiq by Molmil
Crystal structure of IRAK4 in complex with compound 9
Descriptor: 2-[(propan-2-yl)oxy]benzamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIR
DownloadVisualize
BU of 5uir by Molmil
Crystal structure of IRAK4 in complex with compound 11
Descriptor: 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIT
DownloadVisualize
BU of 5uit by Molmil
Crystal structure of IRAK4 in complex with compound 14
Descriptor: 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
5UIU
DownloadVisualize
BU of 5uiu by Molmil
Crystal structure of IRAK4 in complex with compound 30
Descriptor: 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Chang, J.S.
Deposit date:2017-01-14
Release date:2017-05-24
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon