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5NKB
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BU of 5nkb by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4a
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKH
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Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3e
Descriptor: 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NXC
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LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736
Descriptor: (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide, LIM domain kinase 1
Authors:Mathea, S, Salah, E, Pike, A.C.W, Bushell, S, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S.
Deposit date:2017-05-10
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:LIM Domain Kinase (LIMK1) In Complex With PF-00477736
To Be Published
5NWZ
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FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527
Descriptor: Fibroblast growth factor receptor 4, ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
Authors:Zou, C.
Deposit date:2017-05-09
Release date:2018-04-04
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region.
Medchemcomm, 8, 2017
5NXD
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BU of 5nxd by Molmil
LIM Domain Kinase 2 (LIMK2) In Complex With TH-300
Descriptor: 1,2-ETHANEDIOL, 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide, LIM domain kinase 2
Authors:Mathea, S, Salah, E, Hanke, T, Newman, J.A, Oerum, S, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S.
Deposit date:2017-05-10
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:LIM Domain Kinase 2 (LIMK2)In Complex With TH-300
To Be Published
5O4A
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BU of 5o4a by Molmil
Human FGF in complex with a covalent inhibitor
Descriptor: Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ...
Authors:Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N.
Deposit date:2017-05-26
Release date:2018-02-07
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
5NG2
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Structure of RIP2K(D146N) with bound Staurosporine
Descriptor: PHOSPHATE ION, Receptor-interacting serine/threonine-protein kinase 2, STAUROSPORINE
Authors:Pellegrini, E, Cusack, S.
Deposit date:2017-03-16
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
5NK8
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BU of 5nk8 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2f
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKG
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BU of 5nkg by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5QIN
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BU of 5qin by Molmil
TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDIN-2-YL}ACETAMIDE
Descriptor: GLYCEROL, MAGNESIUM ION, N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide, ...
Authors:Sheriff, S.
Deposit date:2018-08-05
Release date:2018-10-31
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
5O49
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BU of 5o49 by Molmil
Human FGF in complex with a covalent inhibitor
Descriptor: Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
Authors:Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N.
Deposit date:2017-05-26
Release date:2018-02-07
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
5NUD
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BU of 5nud by Molmil
FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527
Descriptor: 3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine, Fibroblast growth factor receptor 4
Authors:Zou, C.
Deposit date:2017-04-29
Release date:2018-04-04
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region.
Medchemcomm, 8, 2017
5NG0
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BU of 5ng0 by Molmil
Structure of RIP2K(L294F) with bound AMPPCP
Descriptor: COBALT (II) ION, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Pellegrini, E, Cusack, S.
Deposit date:2017-03-16
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
5NG3
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BU of 5ng3 by Molmil
Structure of inactive kinase RIP2K(K47R)
Descriptor: Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION
Authors:Pellegrini, E, Cusack, S.
Deposit date:2017-03-16
Release date:2017-06-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
5NK3
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BU of 5nk3 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.586 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKC
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BU of 5nkc by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2h
Descriptor: (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.448 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NK7
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BU of 5nk7 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2a
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.889 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5NKF
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BU of 5nkf by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3b
Descriptor: Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide
Authors:Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2017-03-31
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.099 Å)
Cite:Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
5P9G
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BU of 5p9g by Molmil
Structure of BTK with RN486
Descriptor: 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one, Tyrosine-protein kinase BTK
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
5P9M
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BU of 5p9m by Molmil
BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059
Descriptor: 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK
Authors:Gardberg, A.S.
Deposit date:2016-09-20
Release date:2017-05-24
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
6X3N
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Co-structure of BTK kinase domain with L-005085737 inhibitor
Descriptor: 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK
Authors:Fischmann, T.O.
Deposit date:2020-05-21
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
6X3O
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Co-structure of BTK kinase domain with L-005191930 inhibitor
Descriptor: 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK
Authors:Fischmann, T.O.
Deposit date:2020-05-21
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
7YAZ
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BU of 7yaz by Molmil
Crystal structure of ZAK in complex with compound YH-186
Descriptor: Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide
Authors:Kong, L.L, Yun, C.H.
Deposit date:2022-06-28
Release date:2023-08-09
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
6WXJ
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CSF1R signaling is a regulator of pathogenesis in progressive MS
Descriptor: 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine, Macrophage colony-stimulating factor 1 receptor
Authors:Liu, J.
Deposit date:2020-05-10
Release date:2021-02-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:CSF1R signaling is a regulator of pathogenesis in progressive MS.
Cell Death Dis, 11, 2020
7YAW
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Crystal structure of ZAK in complex with compound YH-180
Descriptor: Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
Authors:Kong, L.L, Yun, C.H.
Deposit date:2022-06-28
Release date:2023-08-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023

222415

數據於2024-07-10公開中

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