Author results

2Q1B
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CARBONIC ANHYDRASE II IN COMPLEX WITH SACCHARIN
Descriptor:Carbonic anhydrase 2, ZINC ION, MERCURY (II) ION, ...
Authors:Klebe, G., Heine, A., Koehler, K.
Deposit date:2007-05-24
Release date:2007-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Saccharin Inhibits Carbonic Anhydrases: Possible Explanation for its Unpleasant Metallic Aftertaste.
Angew.Chem.Int.Ed.Engl., 46, 2007
3RR4
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TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH N-METHYL-LIN-BENZOGUANINE INHIBITOR
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, ...
Authors:Klebe, G., Immekus, F., Heine, A.
Deposit date:2011-04-29
Release date:2012-04-25
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3S1G
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TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH LIN-BENZOHYPOXANTHINE INHIBITOR
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, ...
Authors:Klebe, G., Immekus, F., Heine, A.
Deposit date:2011-05-15
Release date:2012-05-16
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3SM0
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TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH LIN-BENZOHYPOXANTHINE INHIBITOR
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, ...
Authors:Klebe, G., Immekus, F., Heine, A.
Deposit date:2011-06-27
Release date:2012-06-27
Last modified:2012-08-29
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
3TLL
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TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH N-ETHYL-LIN-BENZOGUANINE INHIBITOR
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, GLYCEROL, ...
Authors:Klebe, G., Immekus, F., Heine, A.
Deposit date:2011-08-30
Release date:2012-07-18
Last modified:2019-07-17
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
6YNA
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH FASUDIL (M77, SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-13
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YNB
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH SHORT-CHAIN FASUDIL-DERIVATIVE N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE (SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-13
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YNC
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH THE METHYLATED FASUDIL-DERIVED FRAGMENT N-METHYLISOQUINOLINE-5-SULFONAMIDE (SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-13
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YNR
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CRYSTAL STRUCTURE OF THE CAMP-DEPENDENT PROTEIN KINASE A IN COMPLEX WITH 1,7-NAPHTHYRIDIN-8-AMINE (SOAKED) AND PKI (5-24)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Oebbeke, M., Heine, A., Klebe, G.
Deposit date:2020-04-14
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YNT
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CRYSTAL STRUCTURE OF THE CAMP-DEPENDENT PROTEIN KINASE A IN COMPLEX WITH AMINOFASUDIL AND PKI (5-24)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Oebbeke, M., Gerber, H.-D., Heine, A., Klebe, G.
Deposit date:2020-04-14
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YQI
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH LONG-CHAIN FASUDIL-DERIVATIVE N-[2-(PROPYLAMINO)ETHYL]ISOQUINOLINE-5-SULFONAMIDE (SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-17
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YQJ
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH OPEN-CHAIN FASUDIL-DERIVATIVE 2-[ISOQUINOLIN-5-YLSULFONYL(PROPYL)AMINO]ETHYLAZANIUM (SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-17
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
6YQK
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CRYSTAL STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE (PKA) IN COMPLEX WITH A METHYLISOQUINOLINE FASUDIL-DERIVATIVE (SOAKED)
Descriptor:cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
Authors:Oebbeke, M., Wienen-Schmidt, B., Heine, A., Klebe, G.
Deposit date:2020-04-17
Release date:2020-10-14
Last modified:2020-10-21
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 2020
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
171588
PDB entries from 2020-11-25