2PFG
 
 | | Crystal structure of human CBR1 in complex with BiGF2. | | Descriptor: | (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID, CHLORIDE ION, Carbonyl reductase [NADPH] 1, ... | | Authors: | Rauh, D, Bateman, R.L, Shokat, K.M. | | Deposit date: | 2007-04-04 | | Release date: | 2007-09-25 | | Last modified: | 2023-11-15 | | 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
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1V2K
 | | Factor XA specific Inhibitor in complex with bovine trypsin variant X(triple.Glu)bT.D2 | | Descriptor: | CALCIUM ION, SULFATE ION, Trypsin, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2Q
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSWI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2T
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSFI.Glu)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2V
 | | Benzamidine in complex with bovine trypsin variant X(SSAI)bT.C1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2N
 | | Potent factor XA inhibitor in complex with bovine trypsin variant X(99/175/190)bT | | Descriptor: | 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Trypsin | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2S
 | | Benzamidine in complex with bovine trypsin variant X(SSFI.Glu)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2J
 | | BENZAMIDINE IN COMPLEX WITH BOVINE TRYPSIN VARIANT X(SSRI)bT.C1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2O
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2M
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1V2U
 | | Benzamidine in complex with bovine trypsin varinat X(SSAI)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2R
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSRI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2L
 | | Benzamidine in complex with bovine trypsin variant X(triple.Glu)bT.D1 | | Descriptor: | BENZAMIDINE, CALCIUM ION, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2P
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSYI)bT.A4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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1V2W
 | | Trypsin inhibitor in complex with bovine trypsin variant X(SSAI)bT.B4 | | Descriptor: | CALCIUM ION, METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE, SULFATE ION, ... | | Authors: | Rauh, D, Klebe, G, Stubbs, M.T. | | Deposit date: | 2003-10-17 | | Release date: | 2004-06-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Understanding protein-ligand interactions: the price of protein flexibility
J.Mol.Biol., 335, 2004
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2HWO
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2HWP
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1WMA
 | | Crystal structure of human CBR1 in complex with Hydroxy-PP | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 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: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | An unbiased cell morphology-based screen for new, biologically active small molecules
Plos Biol., 3, 2005
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3BHJ
 | | Crystal structure of human Carbonyl Reductase 1 in complex with glutathione | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, Carbonyl reductase [NADPH] 1, ... | | Authors: | Rauh, D, Bateman, R.L, Shokat, K.M. | | Deposit date: | 2007-11-28 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
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3BHI
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9HZ0
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7A2A
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, CHLORIDE ION, Epidermal growth factor receptor, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-17 | | Release date: | 2020-11-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Acs Med.Chem.Lett., 11, 2020
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4RVT
 | | MAP4K4 in complex with a pyridin-2(1H)-one derivative | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Richters, A, Becker, C, Kleine, S, Rauh, D. | | Deposit date: | 2014-11-27 | | Release date: | 2015-05-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
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9HXV
 | | Crystal structure of TET2-DNA in complex with IOX1 | | Descriptor: | 12mer-DNA, 8-hydroxyquinoline-5-carboxylic acid, CHLORIDE ION, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2025-01-08 | | Release date: | 2025-04-09 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Advancing TET Inhibitor Development: From Structural Insights to Biological Evaluation.
Acs Med.Chem.Lett., 16, 2025
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4EH3
 | | Human p38 MAP kinase in complex with NP-F2 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, NARINGENIN, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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