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8VQ4
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BU of 8vq4 by Molmil
CDK2-CyclinE1 in complex with allosteric inhibitor I-125A.
Descriptor: (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
Authors:Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B.
Deposit date:2024-01-17
Release date:2024-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Expanding the ligandable proteome by paralog hopping with covalent probes.
Biorxiv, 2024
8VQ3
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BU of 8vq3 by Molmil
CDK2-CyclinE1 in complex with allosteric inhibitor I-198.
Descriptor: (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
Authors:Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B.
Deposit date:2024-01-17
Release date:2024-01-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Expanding the ligandable proteome by paralog hopping with covalent probes.
Biorxiv, 2024
3UE8
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BU of 3ue8 by Molmil
Kynurenine Aminotransferase II Inhibitors
Descriptor: (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ...
Authors:Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R.
Deposit date:2011-10-28
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.22 Å)
Cite:Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.
ACS Med Chem Lett, 3, 2012
4W8E
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BU of 4w8e by Molmil
Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)
Descriptor: 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
5UWD
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BU of 5uwd by Molmil
Crystal structure of EGFR kinase domain (L858R, T790M, V948R) in complex with the covalent inhibitor CO-1686
Descriptor: Epidermal growth factor receptor, N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
Authors:Gajiwala, K.S, Ferre, R.A.
Deposit date:2017-02-21
Release date:2017-10-18
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Proteome-wide Map of Targets of T790M-EGFR-Directed Covalent Inhibitors.
Cell Chem Biol, 24, 2017
6DBK
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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
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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
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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
6W74
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BU of 6w74 by Molmil
Structure of cIAP with compound 15
Descriptor: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Calabrese, M.F, Schiemer, J.S.
Deposit date:2020-03-18
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
6W7O
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BU of 6w7o by Molmil
Ternary complex structure - BTK cIAP compound 17
Descriptor: Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ZINC ION, ...
Authors:Calabrese, M.F, Schiemer, J.S.
Deposit date:2020-03-19
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
6W8I
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BU of 6w8i by Molmil
Ternary complex structure - BTK cIAP compound 15
Descriptor: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ...
Authors:Calabrese, M.F, Schiemer, J.S.
Deposit date:2020-03-20
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
6X8E
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BU of 6x8e by Molmil
Crystal structure of JAK2 with Compound 11
Descriptor: Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8G
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BU of 6x8g by Molmil
Crystal structure of TYK2 with Compound 22
Descriptor: Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
6X8F
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BU of 6x8f by Molmil
Crystal structure of TYK2 with Compound 11
Descriptor: Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
Authors:Vajdos, F.F, Knafels, J.D.
Deposit date:2020-06-01
Release date:2020-11-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
4U8Z
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BU of 4u8z by Molmil
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)
Descriptor: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-05
Release date:2015-03-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
4W8D
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BU of 4w8d by Molmil
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).
Descriptor: 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit
Authors:Jasti, J, Song, X, Griffor, M, Kurumbail, R.G.
Deposit date:2014-08-24
Release date:2015-03-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015

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