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2K5B
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BU of 2k5b by Molmil
Human CDC37-HSP90 docking model based on NMR
Descriptor: Heat shock protein HSP 90-alpha, Hsp90 co-chaperone Cdc37
Authors:Sreeramulu, S, Jonker, H.R.A, Lancaster, C.R, Richter, C, Langer, T, Schwalbe, H.
Deposit date:2008-06-26
Release date:2008-12-09
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:The human Cdc37.Hsp90 complex studied by heteronuclear NMR spectroscopy
J.Biol.Chem., 284, 2009
2W0G
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BU of 2w0g by Molmil
HSP90 CO-CHAPERONE CDC37
Descriptor: HSP90 CO-CHAPERONE CDC37
Authors:Sreeramulu, S, Jonker, H.R.A, Schwalbe, H, Lancaster, C.R.D.
Deposit date:2008-08-15
Release date:2008-12-09
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:The Human Cdc37.Hsp90 Complex Studied by Heteronuclear NMR Spectroscopy.
J.Biol.Chem., 284, 2009
2LUO
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BU of 2luo by Molmil
NMR solution structure of apo-MptpA
Descriptor: LOW MOLECULAR WEIGHT PROTEIN-TYROSINE-PHOSPHATASE A
Authors:Stehle, T, Sreeramulu, S, Loehr, F, Richter, C, Saxena, K, Jonker, H.R.A, Schwalbe, H.
Deposit date:2012-06-19
Release date:2012-08-15
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The Apo-structure of the Low Molecular Weight Protein-tyrosine Phosphatase A (MptpA) from Mycobacterium tuberculosis Allows for Better Target-specific Drug Development.
J.Biol.Chem., 287, 2012
4QE8
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BU of 4qe8 by Molmil
FXR with DM175 and NCoA-2 peptide
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid, ...
Authors:Kudlinzki, D, Merk, D, Linhard, V.L, Saxena, K, Sreeramulu, S, Nilsson, E, Dekker, N, Wissler, L, Bamberg, K, Schubert-Zsilavecz, M, Schwalbe, H.
Deposit date:2014-05-15
Release date:2015-08-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:FXR with DM175 and NCoA-2 peptide
To be Published
4QVK
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BU of 4qvk by Molmil
Apo-crystal structure of Podospora anserina methyltransferase PaMTH1
Descriptor: 1,2-ETHANEDIOL, PaMTH1 Methyltransferase
Authors:Kudlinzki, D, Linhard, V.L, Chatterjee, D, Saxena, K, Sreeramulu, S, Schwalbe, H.
Deposit date:2014-07-15
Release date:2015-05-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Structure and Biophysical Characterization of the S-Adenosylmethionine-dependent O-Methyltransferase PaMTH1, a Putative Enzyme Accumulating during Senescence of Podospora anserina.
J.Biol.Chem., 290, 2015
7QG7
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BU of 7qg7 by Molmil
SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524
Descriptor: (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3
Authors:Wollenhaupt, J, Linhard, V, Sreeramulu, S, Weiss, M.S, Schwalbe, H.
Deposit date:2021-12-07
Release date:2021-12-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
J.Mol.Biol., 434, 2022
4YMG
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BU of 4ymg by Molmil
Crystal structure of SAM-bound Podospora anserina methyltransferase PaMTH1
Descriptor: MAGNESIUM ION, PHOSPHATE ION, Putative SAM-dependent O-methyltranferase, ...
Authors:Kudlinzki, D, Linhard, V.L, Chatterjee, D, Saxena, K, Sreeramulu, S, Schwalbe, H.
Deposit date:2015-03-06
Release date:2015-05-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:Structure and Biophysical Characterization of the S-Adenosylmethionine-dependent O-Methyltransferase PaMTH1, a Putative Enzyme Accumulating during Senescence of Podospora anserina.
J.Biol.Chem., 290, 2015
4YMH
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BU of 4ymh by Molmil
Crystal structure of SAH-bound Podospora anserina methyltransferase PaMTH1
Descriptor: DI(HYDROXYETHYL)ETHER, Putative SAM-dependent O-methyltranferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Kudlinzki, D, Linhard, V.L, Chatterjee, D, Saxena, K, Sreeramulu, S, Schwalbe, H.
Deposit date:2015-03-06
Release date:2015-05-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.876 Å)
Cite:Structure and Biophysical Characterization of the S-Adenosylmethionine-dependent O-Methyltransferase PaMTH1, a Putative Enzyme Accumulating during Senescence of Podospora anserina.
J.Biol.Chem., 290, 2015
6F2X
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BU of 6f2x by Molmil
Structural characterization of the Mycobacterium tuberculosis Protein Tyrosine Kinase A (PtkA)
Descriptor: Protein Tyrosine Kinase A
Authors:Niesteruk, A, Jonker, H.R.A, Sreeramulu, S, Richter, C, Hutchison, M, Linhard, V, Schwalbe, H.
Deposit date:2017-11-27
Release date:2018-07-04
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:The domain architecture of PtkA, the first tyrosine kinase fromMycobacterium tuberculosis, differs from the conventional kinase architecture.
J. Biol. Chem., 293, 2018
5I9Y
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BU of 5i9y by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with dasatinib
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.228 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA4
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BU of 5ia4 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with foretinib (XL880)
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.797 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9U
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BU of 5i9u by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.889 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA1
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BU of 5ia1 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with MLN8054
Descriptor: 1,2-ETHANEDIOL, 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.036 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9V
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BU of 5i9v by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with AGS
Descriptor: Ephrin type-A receptor 2, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.458 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA3
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BU of 5ia3 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with PD173955
Descriptor: 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9X
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BU of 5i9x by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with bosutinib (SKI-606)
Descriptor: 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.427 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9W
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BU of 5i9w by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with ANP
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.359 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA5
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BU of 5ia5 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with golvatinib (E7050)
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, golvatinib
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.776 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA0
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BU of 5ia0 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with alisertib (MLN8237)
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, alisertib
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.948 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5I9Z
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BU of 5i9z by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with danusertib (PHA739358)
Descriptor: 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
5IA2
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BU of 5ia2 by Molmil
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with compound 66
Descriptor: 1,2-ETHANEDIOL, 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, Ephrin type-A receptor 2
Authors:Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H.
Deposit date:2016-02-21
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.619 Å)
Cite:Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
4J23
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BU of 4j23 by Molmil
Low resolution crystal structure of the FGFR2D2D3/FGF1/SR128545 complex
Descriptor: Fibroblast growth factor 1, Fibroblast growth factor receptor 2
Authors:Kudlinzki, D, Saxena, K, Sreeramulu, S, Schieborr, U, Dreyer, M, Schreuder, H, Schwalbe, H.
Deposit date:2013-02-04
Release date:2014-02-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.882 Å)
Cite:Molecular mechanism of SSR128129E, an extracellularly acting, small-molecule, allosteric inhibitor of FGF receptor signaling.
Cancer Cell, 23, 2013
4WIH
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BU of 4wih by Molmil
Crystal structure of cAMP-dependent Protein Kinase A from Cricetulus griseus
Descriptor: cAMP Dependent Protein Kinase Inhibitor PKI-tide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Kudlinzki, D, Linhard, V.L, Saxena, K, Dreyer, M, Schwalbe, H.
Deposit date:2014-09-25
Release date:2014-10-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.139 Å)
Cite:High-resolution crystal structure of cAMP-dependent protein kinase from Cricetulus griseus.
Acta Crystallogr.,Sect.F, 71, 2015
8PH4
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BU of 8ph4 by Molmil
Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor
Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ...
Authors:Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H.
Deposit date:2023-06-18
Release date:2024-01-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.
Acs Chem.Biol., 19, 2024
8F2E
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BU of 8f2e by Molmil
Crystal Structure of the CoV-Y domain of SARS-CoV-2 Nonstructural Protein 3
Descriptor: GLYCEROL, Papain-like protease nsp3
Authors:Li, Y, Shi, W, Hao, B.
Deposit date:2022-11-07
Release date:2023-03-08
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal structure of the CoV-Y domain of SARS-CoV-2 nonstructural protein 3.
Sci Rep, 13, 2023

 

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