3BGB
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![BU of 3bgb by Molmil](/molmil-images/mine/3bgb) | HIV-1 protease in complex with a isobutyl decorated oligoamine | 分子名称: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | 著者 | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-11-26 | 公開日 | 2008-09-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors Bioorg.Med.Chem., 16, 2008
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3CKT
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![BU of 3ckt by Molmil](/molmil-images/mine/3ckt) | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | 分子名称: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2008-03-17 | 公開日 | 2009-03-24 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors J.Mol.Biol., 410, 2011
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3BHE
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![BU of 3bhe by Molmil](/molmil-images/mine/3bhe) | HIV-1 protease in complex with a three armed pyrrolidine derivative | 分子名称: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-11-28 | 公開日 | 2008-12-09 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | HIV-1 protease in complex with a three armed pyrrolidine derivative To be Published
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2PQZ
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![BU of 2pqz by Molmil](/molmil-images/mine/2pqz) | HIV-1 Protease in complex with a pyrrolidine-based inhibitor | 分子名称: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-05-03 | 公開日 | 2008-04-15 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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2R43
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![BU of 2r43 by Molmil](/molmil-images/mine/2r43) | I50V HIV-1 protease in complex with an amino decorated pyrrolidine-based inhibitor | 分子名称: | CHLORIDE ION, GLYCEROL, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), ... | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-08-30 | 公開日 | 2008-09-09 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R3W
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![BU of 2r3w by Molmil](/molmil-images/mine/2r3w) | I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | 分子名称: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-08-30 | 公開日 | 2008-09-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R38
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![BU of 2r38 by Molmil](/molmil-images/mine/2r38) | I84V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | 分子名称: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-08-29 | 公開日 | 2008-09-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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2R3T
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![BU of 2r3t by Molmil](/molmil-images/mine/2r3t) | I50V HIV-1 protease mutant in complex with a carbamoyl decorated pyrrolidine-based inhibitor | 分子名称: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-08-30 | 公開日 | 2008-09-02 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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3T6I
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![BU of 3t6i by Molmil](/molmil-images/mine/3t6i) | Endothiapepsin in complex with an azepin derivative | 分子名称: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2011-07-28 | 公開日 | 2012-08-01 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Endothiapepsin in complex with an azepin derivative To be Published
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4YS1
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![BU of 4ys1 by Molmil](/molmil-images/mine/4ys1) | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | 分子名称: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Rechlin, C, Heine, A, Klebe, G. | 登録日 | 2015-03-16 | 公開日 | 2016-03-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | 主引用文献 | 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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4LAP
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![BU of 4lap by Molmil](/molmil-images/mine/4lap) | |
4L6B
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![BU of 4l6b by Molmil](/molmil-images/mine/4l6b) | |
3EGK
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![BU of 3egk by Molmil](/molmil-images/mine/3egk) | KNOBLE Inhibitor | 分子名称: | Hirudin variant-1, SODIUM ION, Thrombin heavy chain, ... | 著者 | Baum, B, Heine, A, Klebe, G, Muenzel, M. | 登録日 | 2008-09-10 | 公開日 | 2008-09-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | KNOBLE: a knowledge-based approach for the design and synthesis of readily accessible small-molecule chemical probes to test protein binding Angew.Chem.Int.Ed.Engl., 46, 2007
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3F2P
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![BU of 3f2p by Molmil](/molmil-images/mine/3f2p) | Thermolysin inhibition | 分子名称: | 3-methyl-2-(propanoyloxy)benzoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Englert, L, Heine, A, Klebe, G. | 登録日 | 2008-10-30 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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3FCQ
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![BU of 3fcq by Molmil](/molmil-images/mine/3fcq) | Thermolysin inhibition | 分子名称: | 2-(acetyloxy)-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | 著者 | Steuber, H, Englert, L, Silber, K, Heine, A, Klebe, G. | 登録日 | 2008-11-22 | 公開日 | 2009-12-08 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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3F28
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![BU of 3f28 by Molmil](/molmil-images/mine/3f28) | Thermolysin inhibition | 分子名称: | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid, CALCIUM ION, Thermolysin, ... | 著者 | Englert, L, Heine, A, Klebe, G. | 登録日 | 2008-10-29 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Fragment-Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition. Chemmedchem, 5, 2010
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3QBF
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![BU of 3qbf by Molmil](/molmil-images/mine/3qbf) | |
3QIH
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![BU of 3qih by Molmil](/molmil-images/mine/3qih) | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | 分子名称: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease, ... | 著者 | Lindemann, I, Heine, A, Klebe, G. | 登録日 | 2011-01-27 | 公開日 | 2012-02-01 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Novel inhibitors for HIV-1 protease To be Published
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3QRM
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![BU of 3qrm by Molmil](/molmil-images/mine/3qrm) | |
3QRS
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![BU of 3qrs by Molmil](/molmil-images/mine/3qrs) | |
3PSU
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![BU of 3psu by Molmil](/molmil-images/mine/3psu) | |
3PSY
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![BU of 3psy by Molmil](/molmil-images/mine/3psy) | Endothiapepsin in complex with an inhibitor based on the Gewald reaction | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-12-02 | 公開日 | 2011-12-07 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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3QN8
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![BU of 3qn8 by Molmil](/molmil-images/mine/3qn8) | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | 分子名称: | (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | 著者 | Lindemann, I, Heine, A, Klebe, G. | 登録日 | 2011-02-08 | 公開日 | 2012-02-08 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.382 Å) | 主引用文献 | Novel inhibitors for HIV-1 protease To be Published
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3QP0
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![BU of 3qp0 by Molmil](/molmil-images/mine/3qp0) | HIV-1 protease (mutant Q7K L33I L63I) in complex with a novel inhibitor | 分子名称: | (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, Protease | 著者 | Lindemann, I, Heine, A, Klebe, G. | 登録日 | 2011-02-11 | 公開日 | 2012-02-15 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Novel inhibitors for HIV-1 protease To be Published
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3QRO
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![BU of 3qro by Molmil](/molmil-images/mine/3qro) | HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor | 分子名称: | 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide, CHLORIDE ION, DITHIANE DIOL, ... | 著者 | Lindemann, I, Heine, A, Klebe, G. | 登録日 | 2011-02-18 | 公開日 | 2012-02-22 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.616 Å) | 主引用文献 | Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease To be Published
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