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7AW4
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MerTK kinase domain with type 3 inhibitor from a DNA-encoded library
Descriptor: 1,2-ETHANEDIOL, 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide, CHLORIDE ION, ...
Authors:Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW1
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MerTK kinase domain in complex with a type 2 inhibitor
Descriptor: N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AVZ
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MerTK kinase domain in complex with a bisaminopyrimidine inhibitor
Descriptor: (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase Mer
Authors:Pflug, A, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Preston, M, Rawlins, P, Rivers, E, Schimpl, M, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AW3
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MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
Descriptor: 2-(1-((5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carboxamido)methyl)-2-azabicyclo[2.1.1]hexan-2-yl)-N-methyl-4-(trifluoromethyl)thiazole-5-carboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
7AEM
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Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
Descriptor: 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2020-09-17
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
7AX4
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Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide.
Descriptor: 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide, CALCIUM ION, Non-receptor tyrosine-protein kinase TYK2
Authors:Rowland, P.
Deposit date:2020-11-09
Release date:2021-04-14
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Reducing False Positives through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase as a Model System.
SLAS Discov, 26, 2021
7AEI
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BU of 7aei by Molmil
Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series
Descriptor: 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor
Authors:Hargreaves, D.
Deposit date:2020-09-17
Release date:2021-06-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
6YI8
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BU of 6yi8 by Molmil
HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB
Descriptor: Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide, SULFATE ION
Authors:Ostermann, N.
Deposit date:2020-04-01
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4.
J.Med.Chem., 63, 2020
8V2F
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BU of 8v2f by Molmil
Crystal structure of IRAK4 kinase domain with compound 9
Descriptor: CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ...
Authors:Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N.
Deposit date:2023-11-22
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
8V1O
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BU of 8v1o by Molmil
Crystal structure of IRAK4 kinase domain with compound 4
Descriptor: CHLORIDE ION, GLYCEROL, Interleukin-1 receptor-associated kinase 4, ...
Authors:Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N.
Deposit date:2023-11-21
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
8V2L
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BU of 8v2l by Molmil
Crystal structure of IRAK4 kinase domain with compound 8
Descriptor: 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
Authors:Weiss, M.M, Zheng, X, Browne, C.M, Campbell, V, Chen, D, Enerson, B, Fei, X, Huang, X, Klaus, C.R, Li, H, Mayo, M, McDonald, A.A, Paul, A, Sharma, K, Shi, Y, Slavin, A, Walter, D.M, Yuan, K, Zhang, Y, Zhu, X, Kelleher, J, Ji, N, Walker, D, Mainolfi, N.
Deposit date:2023-11-22
Release date:2024-07-03
Last modified:2024-07-24
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of KT-413, a Targeted Protein Degrader of IRAK4 and IMiD Substrates Targeting MYD88 Mutant Diffuse Large B-Cell Lymphoma.
J.Med.Chem., 67, 2024
7BTT
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BU of 7btt by Molmil
A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain
Descriptor: 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone, ALK tyrosine kinase receptor
Authors:Yun, C.H, Zhu, S.J.
Deposit date:2020-04-02
Release date:2021-04-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain
To Be Published
8WD4
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BU of 8wd4 by Molmil
EGFR(L858R/T790/C797S) in complex with compound 5j
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
Authors:Nishikawa, Y.
Deposit date:2023-09-14
Release date:2023-12-20
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation.
Bioorg.Med.Chem.Lett., 98, 2023
7B8W
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BU of 7b8w by Molmil
Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470
Descriptor: 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 1
Authors:Lee, H, Yosaatmadja, Y, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Elkins, J.M.
Deposit date:2020-12-13
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470
To Be Published
8X2A
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BU of 8x2a by Molmil
The Crystal Structure of BMX from Biortus.
Descriptor: 1,2-ETHANEDIOL, 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, CHLORIDE ION, ...
Authors:Wang, F, Cheng, W, Yuan, Z, Lin, D, Pan, W.
Deposit date:2023-11-09
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Crystal Structure of BMX from Biortus.
To Be Published
8X5K
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BU of 8x5k by Molmil
The Crystal Structure of SYK from Biortus.
Descriptor: 1,2-ETHANEDIOL, 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase SYK
Authors:Wang, F, Cheng, W, Yuan, Z, Qi, J, Shen, Z.
Deposit date:2023-11-17
Release date:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Crystal Structure of SYK from Biortus.
To Be Published
6YQ1
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BU of 6yq1 by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide
Descriptor: Focal adhesion kinase 1, SODIUM ION, SULFATE ION, ...
Authors:Musil, D, Heinrich, T, Amaral, M.
Deposit date:2020-04-16
Release date:2021-02-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.784 Å)
Cite:Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
6YR9
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BU of 6yr9 by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
Descriptor: Focal adhesion kinase 1, N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
Authors:Musil, D, Amaral, M.
Deposit date:2020-04-19
Release date:2021-02-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.925 Å)
Cite:Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
6YOJ
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BU of 6yoj by Molmil
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH 6-[4-(3-Methanesulfonyl-benzylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-3,4-dihydro-1H-quinolin-2-one
Descriptor: 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one, Focal adhesion kinase 1
Authors:Musil, D, Heinrich, T.
Deposit date:2020-04-14
Release date:2021-02-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.361 Å)
Cite:Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
8W3X
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BU of 8w3x by Molmil
Crystal structure of IRAK4 in complex with compound 6
Descriptor: 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Knafels, J.D.
Deposit date:2024-02-22
Release date:2024-05-01
Method:X-RAY DIFFRACTION (1.765 Å)
Cite:In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
8W3W
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BU of 8w3w by Molmil
Crystal structure of IRAK4 in complex with compound 4
Descriptor: 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Han, S, Knafels, J.D.
Deposit date:2024-02-22
Release date:2024-05-01
Method:X-RAY DIFFRACTION (1.976 Å)
Cite:In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
7C2V
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BU of 7c2v by Molmil
Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948
Descriptor: 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide, Interleukin-1 receptor-associated kinase 4
Authors:Krishnamurthy, N.R, Robert, B.
Deposit date:2020-05-09
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Acs Med.Chem.Lett., 11, 2020
8W1L
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BU of 8w1l by Molmil
Structure of CSF1R kinase domain in complex with Cpd 32
Descriptor: GLYCEROL, Macrophage colony-stimulating factor 1 receptor,CSF1R, SULFATE ION, ...
Authors:Kothe, M, Chodaparambil, J.
Deposit date:2024-02-16
Release date:2024-05-29
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Identification of Selective Imidazopyridine CSF1R Inhibitors.
Acs Med.Chem.Lett., 15, 2024
7C2W
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Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor
Descriptor: Interleukin-1 receptor-associated kinase 4, N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
Authors:Krishnamurthy, N.R, Anirudha, L.
Deposit date:2020-05-09
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery of CA-4948, an Orally Bioavailable IRAK4 Inhibitor for Treatment of Hematologic Malignancies.
Acs Med.Chem.Lett., 11, 2020
7C3N
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BU of 7c3n by Molmil
Crystal structure of JAK3 in complex with Delgocitinib
Descriptor: 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3
Authors:Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T.
Deposit date:2020-05-13
Release date:2020-06-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders.
J.Med.Chem., 63, 2020

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