6Y02
 
 | | Thrombin in complex with 13k | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with 13k
To be published
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6Y9H
 | | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2), DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-09 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-Trifluoromethylbenzylamide derivative (phe2)
To be published
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6YB6
 | | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Abazi, N. | | Deposit date: | 2020-03-16 | | Release date: | 2021-03-31 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-3-chloro-1,3-dihydroxybenzylamide derivative (13c)
To be published
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6YHG
 | | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) | | Descriptor: | 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-29 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
To be published
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6YHJ
 | | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-30 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)
To be published
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6ZGO
 | | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2020-06-19 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorofuran derivative (13l)
To be published
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6Z0D
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6YYZ
 | | tRNA-Guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-4-(2-((2R,3R,4R,5R)-3,4,5-trimethoxytetrahydrofuran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one, Queuine tRNA-ribosyltransferase, ZINC ION | | Authors: | Nguyen, A, Heine, A, Klebe, G. | | Deposit date: | 2020-05-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Co-crystallization, 19F NMR and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts
To Be Published
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6T89
 | | Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
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6YSJ
 | | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | | Authors: | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | | Deposit date: | 2020-04-22 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10)
To be published
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4YX4
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (1). | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ... | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.01 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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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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4YXI
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (2). | | Descriptor: | 4-methylbenzenesulfonamide, 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 (0.96 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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4YXU
 | | Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4). | | Descriptor: | 4-propylbenzenesulfonamide, 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 (1.08 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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4YS1
 | | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Rechlin, C, Heine, A, Klebe, G. | | Deposit date: | 2015-03-16 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
ACS Chem. Biol., 12, 2017
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6T8A
 | | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl 2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | | Authors: | Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O. | | Deposit date: | 2019-10-24 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Thrombin in complex with diphenyl ((4-carbamimidoylphenyl)((S)-1-((R)-3-cyclohexyl-2-((phenylmethyl)sulfonamido)propanoyl)pyrrolidine-2-carboxamido)methyl)phosphonate (MI-492)
to be published
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6TUC
 | | Human Aldose Reductase in complex with ALR25 | | Descriptor: | 2-(2-((3-boronobenzyl)carbamoyl)-5-fluorophenoxy)acetic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2020-01-06 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Human Aldose Reductase in complex with SAR25
To Be Published
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6TUF
 | | Human Aldose Reductase in complex with ALR43 | | Descriptor: | 2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Human Aldose Reductase in complex with SAR25
To Be Published
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6SYW
 | | human Aldose Reductase in complex with SAR25 | | Descriptor: | 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | human Aldose Reductase in complex with SAR25
To Be Published
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5MB7
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6RSV
 | | Endothiapepsin in complex with 017 | | Descriptor: | 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Magari, F, Heine, A, Klebe, G. | | Deposit date: | 2019-05-22 | | Release date: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Endothiapepsin in complex with 017
To Be Published
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6Y2O
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | | Descriptor: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Heine, A, Klebe, G. | | Deposit date: | 2020-02-17 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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5MB5
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6YQJ
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | 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, 16, 2021
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