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6P8Q
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BU of 6p8q by Molmil
EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor.
Descriptor: 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ...
Authors:Yun, C.H, Heppner, D.E, Eck, M.J.
Deposit date:2019-06-07
Release date:2019-12-18
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6HZU
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BU of 6hzu by Molmil
HUMAN JAK1 IN COMPLEX WITH LASW1393
Descriptor: 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1
Authors:Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M.
Deposit date:2018-10-24
Release date:2019-10-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
6IN0
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BU of 6in0 by Molmil
Crystal structure of EphA3 in complex with 18-Crown-6
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CHLORIDE ION, Ephrin type-A receptor 3
Authors:Yokoyama, T, Kosaka, Y, Matsumoto, K, Kitakami, R, Nabeshima, Y, Mizuguchi, M.
Deposit date:2018-10-24
Release date:2019-10-30
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.501 Å)
Cite:Crown Ethers as Transthyretin Amyloidogenesis Inhibitor
To Be Published
6IUO
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BU of 6iuo by Molmil
Crystal structure of FGFR4 kinase domain in complex with a covalent inhibitor
Descriptor: Fibroblast growth factor receptor 4, N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
Authors:Xu, Y, Liu, Q.
Deposit date:2018-11-29
Release date:2019-10-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
6I99
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BU of 6i99 by Molmil
Bone Marrow Tyrosine Kinase in Chromosome X in complex with a newly designed covalent inhibitor JS24
Descriptor: Cytoplasmic tyrosine-protein kinase BMX, ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
Authors:Sousa, B.B, Matias, P.M, Marques, M.C, Seixas, J.D, Bernardes, G.J.L.
Deposit date:2018-11-22
Release date:2020-05-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Structural and biophysical insights into the mode of covalent binding of rationally designed potent BMX inhibitors
Chem.Biol., 2020
7NZN
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BU of 7nzn by Molmil
Structure of RET kinase domain bound to inhibitor JB-48
Descriptor: 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret
Authors:Briggs, D.C, McDonald, N.Q.
Deposit date:2021-03-24
Release date:2022-02-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Discovery of N-Trisubstituted Pyrimidine Derivatives as Type I RET and RET Gatekeeper Mutant Inhibitors with a Novel Kinase Binding Pose.
J.Med.Chem., 65, 2022
6ITV
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BU of 6itv by Molmil
Crystal structure of activated c-KIT in complex with compound
Descriptor: Mast/stem cell growth factor receptor Kit, N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
Authors:Wu, T.S, Wu, S.Y.
Deposit date:2018-11-26
Release date:2019-11-27
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Crystal structure of activated c-KIT in complex with compound
To Be Published
6I83
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BU of 6i83 by Molmil
Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366
Descriptor: 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret
Authors:Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M.
Deposit date:2018-11-19
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
1IRK
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BU of 1irk by Molmil
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF THE HUMAN INSULIN RECEPTOR
Descriptor: ETHYL MERCURY ION, INSULIN RECEPTOR TYROSINE KINASE DOMAIN
Authors:Hubbard, S.R, Wei, L, Ellis, L, Hendrickson, W.A.
Deposit date:1995-01-02
Release date:1995-02-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of the tyrosine kinase domain of the human insulin receptor.
Nature, 372, 1994
6IG8
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BU of 6ig8 by Molmil
Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952
Descriptor: (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone, GLYCEROL, MAGNESIUM ION, ...
Authors:Doi, S, Adachi, T.
Deposit date:2018-09-25
Release date:2019-08-07
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.
Bioorg.Med.Chem.Lett., 29, 2019
6ITJ
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BU of 6itj by Molmil
Crystal structure of FGFR1 kinase domain in complex with compound 3
Descriptor: 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one, Fibroblast growth factor receptor 1
Authors:Xu, Y, Liu, Q.
Deposit date:2018-11-23
Release date:2019-10-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.994 Å)
Cite:Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
1IEP
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BU of 1iep by Molmil
CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571.
Descriptor: 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL
Authors:Nagar, B, Bornmann, W, Schindler, T, Clarkson, B, Kuriyan, J.
Deposit date:2001-04-10
Release date:2001-04-18
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)
Cancer Res., 62, 2002
6IQN
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BU of 6iqn by Molmil
Crystal structure of TrkA kinase with ligand
Descriptor: 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid, High affinity nerve growth factor receptor
Authors:Noritaka, F.
Deposit date:2018-11-08
Release date:2020-01-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:An isoform-selective inhibitor of tropomyosin receptor kinase A behaves as molecular glue.
Bioorg.Med.Chem.Lett., 30, 2020
6IL3
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BU of 6il3 by Molmil
Crystal structure of the FLT3 kinase bound to a small molecule inhibitor
Descriptor: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine, CHLORIDE ION, ...
Authors:Thomas, C.J.
Deposit date:2018-10-16
Release date:2018-12-12
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the FLT3 kinase bound to a small molecule inhibitor
To Be Published
6I82
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BU of 6i82 by Molmil
Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ...
Authors:Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M.
Deposit date:2018-11-19
Release date:2020-03-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
6I8Z
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BU of 6i8z by Molmil
Crystal structure of PTK2 in complex with BI-4464.
Descriptor: 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide, Focal adhesion kinase 1
Authors:Bader, G, Zoephel, A.
Deposit date:2018-11-21
Release date:2019-02-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Highly Selective PTK2 Proteolysis Targeting Chimeras to Probe Focal Adhesion Kinase Scaffolding Functions.
J.Med.Chem., 62, 2019
7OLX
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BU of 7olx by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
Descriptor: CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLS
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BU of 7ols by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
Descriptor: 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OLV
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BU of 7olv by Molmil
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group
Descriptor: 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J.
Deposit date:2021-05-20
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
7OXB
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BU of 7oxb by Molmil
Crystal structure of EGFR double mutant (T790M/L858R) in complex with compound 6.
Descriptor: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one, Epidermal growth factor receptor
Authors:Collie, G.W.
Deposit date:2021-06-22
Release date:2021-10-20
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Discovery and optimization of covalent EGFR T790M/L858R mutant inhibitors".
Bioorg.Med.Chem.Lett., 2021
7P3V
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BU of 7p3v by Molmil
B-Raf V600E structure bound to a new inhibitor
Descriptor: Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide
Authors:Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G.
Deposit date:2021-07-08
Release date:2021-11-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
7OZD
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BU of 7ozd by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34.
Descriptor: 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-27
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZB
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BU of 7ozb by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38.
Descriptor: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-27
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZF
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BU of 7ozf by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-28
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
7OZY
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BU of 7ozy by Molmil
FGFR2 kinase domain (residues 461-763) in complex with 38.
Descriptor: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ...
Authors:Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
Deposit date:2021-06-29
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022

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