Author results

1V2J
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSRI)BT.C1
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2K
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FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(TRIPLE.GLU)BT.D2
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2L
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(TRIPLE.GLU)BT.D1
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2M
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(TRIPLE.GLU)BT.A1
Descriptor:Trypsin, SULFATE ION, BENZAMIDINE
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2N
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POTENT FACTOR XA INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(99/175/190)BT
Descriptor:Trypsin, CALCIUM ION, 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2O
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSYI)BT.B4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2P
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSYI)BT.A4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2Q
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSWI)BT.B4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2R
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSRI)BT.B4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2S
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSFI.GLU)BT.D1
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2T
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSFI.GLU)BT.B4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2U
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARINAT X(SSAI)BT.D1
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2V
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BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSAI)BT.C1
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1V2W
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TRYPSIN INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSAI)BT.B4
Descriptor:Trypsin, SULFATE ION, CALCIUM ION, ...
Authors:Rauh, D., Klebe, G., Stubbs, M.T.
Deposit date:2003-10-17
Release date:2004-06-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
1WMA
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CRYSTAL STRUCTURE OF HUMAN CBR1 IN COMPLEX WITH HYDROXY-PP
Descriptor:Carbonyl reductase [NADPH] 1, SULFATE ION, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, ...
Authors:Rauh, D., Bateman, R., Shokat, K.M.
Deposit date:2004-07-06
Release date:2005-04-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:An unbiased cell morphology-based screen for new, biologically active small molecules
Plos Biol., 3, 2005
2HWO
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CRYSTAL STRUCTURE OF SRC KINASE DOMAIN IN COMPLEX WITH COVALENT INHIBITOR
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE, GLYCEROL
Authors:Rauh, D., Blair, J.A., Shokat, K.M.
Deposit date:2006-08-01
Release date:2007-02-27
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-guided development of affinity probes for tyrosine kinases using chemical genetics.
Nat.Chem.Biol., 3, 2007
2HWP
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CRYSTAL STRUCTURE OF SRC KINASE DOMAIN IN COMPLEX WITH COVALENT INHIBITOR PD168393
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
Authors:Rauh, D., Blair, J.A., Shokat, K.M.
Deposit date:2006-08-01
Release date:2007-02-27
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Structure-guided development of affinity probes for tyrosine kinases using chemical genetics.
Nat.Chem.Biol., 3, 2007
2PFG
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CRYSTAL STRUCTURE OF HUMAN CBR1 IN COMPLEX WITH BIGF2.
Descriptor:Carbonyl reductase [NADPH] 1, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Rauh, D., Bateman, R.L., Shokat, K.M.
Deposit date:2007-04-04
Release date:2007-09-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Glutathione traps formaldehyde by formation of a bicyclo[4.4.1]undecane adduct.
Org.Biomol.Chem., 5, 2007
3BHI
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CRYSTAL STRUCTURE OF HUMAN CARBONYL REDUCTASE 1 IN COMPLEX WITH NADP
Descriptor:Carbonyl reductase [NADPH] 1, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Rauh, D., Bateman, R.L., Shokat, K.M.
Deposit date:2007-11-28
Release date:2008-10-21
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
3BHJ
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CRYSTAL STRUCTURE OF HUMAN CARBONYL REDUCTASE 1 IN COMPLEX WITH GLUTATHIONE
Descriptor:Carbonyl reductase [NADPH] 1, SULFATE ION, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, ...
Authors:Rauh, D., Bateman, R.L., Shokat, K.M.
Deposit date:2007-11-28
Release date:2008-10-21
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
5OMG
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P38ALPHA IN COMPLEX WITH PYRAZOLOBENZOTHIAZINE INHIBITOR COXP4M12
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-07-31
Release date:2019-03-13
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
5OMH
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P38ALPHA IN COMPLEX WITH PYRAZOLOBENZOTHIAZINE INHIBITOR COXH11
Descriptor:Mitogen-activated protein kinase 14, 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-07-31
Release date:2019-03-13
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors.
Biochem.Biophys.Res.Commun., 511, 2019
5TBE
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HUMAN P38ALPHA MAP KINASE IN COMPLEX WITH DIBENZOSUBERONE COMPOUND 2
Descriptor:Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2016-09-12
Release date:2017-04-19
Last modified:2017-05-03
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
5TCO
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HUMAN P38 MAP KINASE IN COMPLEX WITH DIBENZOSUBERONE COMPOUND 1
Descriptor:Mitogen-activated protein kinase 14, 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide, B-OCTYLGLUCOSIDE
Authors:Mayer-Wrangowski, S.C., Rauh, D.
Deposit date:2016-09-15
Release date:2017-04-19
Last modified:2017-05-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine.
Angew. Chem. Int. Ed. Engl., 56, 2017
2QI8
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CRYSTAL STRUCTURE OF DRUG RESISTANT SRC KINASE DOMAIN
Descriptor:Proto-oncogene tyrosine-protein kinase Src, GLYCEROL
Authors:Michalczyk, A., Rode, H.B., Gruetter, C., Rauh, D.
Deposit date:2007-07-03
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR.
Bioorg.Med.Chem., 16, 2008