7O04
 
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7O6S
 | | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine | | Descriptor: | CHLORIDE ION, Chaperone protein IpgC, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gardonyi, M, Heine, A, Klebe, G. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of a shortened IpgC variant in complex with N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
To be published
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4YYT
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (5). | | Descriptor: | 4-(2-hydroxyethyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-24 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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4YXO
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (3). | | Descriptor: | 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-23 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
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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: | 2023-12-27 | | 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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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: | 2023-12-27 | | 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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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: | 2023-12-27 | | 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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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: | 2023-12-27 | | 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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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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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: | 2023-12-27 | | 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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8BJL
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4Y3X
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4Y4B
 | | Endothiapepsin in complex with fragment 323 | | Descriptor: | 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline, ACETATE ION, Endothiapepsin, ... | | Authors: | Fu, K, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.108 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y37
 | | Endothiapepsin in complex with fragement 305 | | Descriptor: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3G
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4Y44
 | | Endothiapepsin in complex with fragment 164 | | Descriptor: | 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile, ACETATE ION, Endothiapepsin, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4Y3S
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