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6YS3
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BU of 6ys3 by Molmil
Cryo-EM structure of the 50S ribosomal subunit at 2.58 Angstroms with modeled GBC SecM peptide
Descriptor: 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ...
Authors:Schulte, L, Reitz, J, Kudlinzki, D, Hodirnau, V.V, Frangakis, A, Schwalbe, H.
Deposit date:2020-04-20
Release date:2020-09-30
Method:ELECTRON MICROSCOPY (2.58 Å)
Cite:Cryo-EM structure of the 50S ribosomal subunit at 2.58 Angstroms with modeled GBC SecM peptide
Nat Commun, 2020
4YTF
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BU of 4ytf by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases
Descriptor: N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2
Authors:Farmer, L, Ledeboer, M.W, Zuccola, H.J.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
4YTI
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BU of 4yti by Molmil
Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease
Descriptor: (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide, Tyrosine-protein kinase JAK2
Authors:Zuccola, H.J, Ledeboer, M.
Deposit date:2015-03-17
Release date:2015-08-12
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
J.Med.Chem., 58, 2015
2EWA
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BU of 2ewa by Molmil
Dual binding mode of pyridinylimidazole to MAP kinase p38
Descriptor: 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, Mitogen-activated protein kinase 14
Authors:Delarbre, L, Pouzieux, S, Guilloteau, J.-P, Michot, N.
Deposit date:2005-11-02
Release date:2006-08-01
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:NMR characterization of kinase p38 dynamics in free and ligand-bound forms.
Angew.Chem.Int.Ed.Engl., 45, 2006
8BOI
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BU of 8boi by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 9
Descriptor: 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOD
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BU of 8bod by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 20
Descriptor: Ephrin type-A receptor 2, ~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOH
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BU of 8boh by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 8
Descriptor: 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOK
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BU of 8bok by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11
Descriptor: Ephrin type-A receptor 2, ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOG
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BU of 8bog by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 7
Descriptor: Ephrin type-A receptor 2, ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOM
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BU of 8bom by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14
Descriptor: Ephrin type-A receptor 2, ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
8BOF
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BU of 8bof by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 12
Descriptor: 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2
Authors:Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H.
Deposit date:2022-11-15
Release date:2023-03-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
6QDW
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BU of 6qdw by Molmil
Cryo-EM structure of the 50S ribosomal subunit at 2.83 Angstroms with modeled GBC SecM peptide
Descriptor: 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ...
Authors:Schulte, L, Reitz, J, Hodirnau, V.V, Kudlinzki, D, Mao, J, Glaubitz, C, Frangakis, A, Schwalbe, H.
Deposit date:2019-01-03
Release date:2020-01-15
Last modified:2020-12-02
Method:ELECTRON MICROSCOPY (2.83 Å)
Cite:Cysteine oxidation and disulfide formation in the ribosomal exit tunnel.
Nat Commun, 11, 2020
8BB5
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BU of 8bb5 by Molmil
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker
Descriptor: 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ...
Authors:Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-10-12
Release date:2022-11-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
8BB4
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BU of 8bb4 by Molmil
Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker
Descriptor: Elongin-B, Elongin-C, WD repeat-containing protein 5, ...
Authors:Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-10-12
Release date:2022-11-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
8C13
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BU of 8c13 by Molmil
Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48
Descriptor: (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
Authors:Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-12-20
Release date:2022-12-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
5LCP
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BU of 5lcp by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
Descriptor: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, DIMETHYL SULFOXIDE, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.433 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77)
To Be Published
5LCT
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BU of 5lct by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.615 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCU
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BU of 5lcu by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.579 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCQ
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BU of 5lcq by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.423 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M0B
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BU of 5m0b by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-04
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5LCR
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BU of 5lcr by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, METHANOL, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-06-22
Release date:2018-01-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.565 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M0C
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BU of 5m0c by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-04
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.734 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To be Published
5M0L
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BU of 5m0l by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-05
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.465 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M0U
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BU of 5m0u by Molmil
Apostructure structure of cAMP-dependent Protein Kinase (PKA) from CHO cells with a peptidic inhibitor fragment
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-05
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.667 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA)
To Be Published
5M71
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BU of 5m71 by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with an (R)-methyl substitued Fasudil-derivative.
Descriptor: 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-26
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.488 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published

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数据于2024-05-15公开中

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