2QNQ
 
 | | HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2QSE
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9FA3
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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3LPI
 | | Structure of BACE Bound to SCH745132 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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9FAL
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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6HTT
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-04 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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3LNK
 | | Structure of BACE bound to SCH743813 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Orth, P, Cumming, J. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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4OG7
 | | Human menin with bound inhibitor MIV-7 | | Descriptor: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. | | Deposit date: | 2014-01-15 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
J.Med.Chem., 57, 2014
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1EL3
 | | HUMAN ALDOSE REDUCTASE COMPLEXED WITH IDD384 INHIBITOR | | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE | | Authors: | Podjarny, A. | | Deposit date: | 2000-03-13 | | Release date: | 2000-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structure of human aldose reductase bound to the inhibitor IDD384.
Acta Crystallogr.,Sect.D, 56, 2000
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2JLE
 | | Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays | | Descriptor: | 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile, REVERSE TRANSCRIPTASE/RNASEH | | Authors: | Jones, L.H, Allan, G, Barba, O, Burt, C, Corbau, R, Dupont, T, Irving, S, Mowbray, C.E, Phillips, C, Swain, N.A, Webster, R, Westby, M. | | Deposit date: | 2008-09-08 | | Release date: | 2009-08-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays.
J.Med.Chem., 52, 2009
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6ISN
 | | Phosphoglycerate mutase 1 complexed with a small molecule inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide, CHLORIDE ION, ... | | Authors: | Jiang, L.L, Zhou, L, Huang, K. | | Deposit date: | 2018-11-17 | | Release date: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Phosphoglycerate mutase 1 complexed with a small molecule inhibitor
To Be Published
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1ETT
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3LPJ
 | | Structure of BACE Bound to SCH743641 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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2IGA
 | | Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations. | | Descriptor: | (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE, 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2006-09-22 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates
Science, 316, 2007
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1P84
 | | HDBT inhibited Yeast Cytochrome bc1 Complex | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Palsdottir, H, Lojero, C.G, Trumpower, B.L, Hunte, C. | | Deposit date: | 2003-05-06 | | Release date: | 2003-07-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound
J.Biol.Chem., 278, 2003
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1OZ1
 | | P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR | | Descriptor: | 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL, Mitogen-activated protein kinase 14 | | Authors: | Lovejoy, B, Villasenor, A, Browner, M, Dunten, P. | | Deposit date: | 2003-04-07 | | Release date: | 2003-09-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase.
J.Med.Chem., 46, 2003
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3NU6
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1F4F
 | | CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 | | Descriptor: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE | | Authors: | Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. | | Deposit date: | 2000-06-07 | | Release date: | 2000-06-22 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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3NP9
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3NU5
 | | Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir | | Descriptor: | ACETATE ION, CHLORIDE ION, SODIUM ION, ... | | Authors: | Wang, Y.-F, Shen, C.H, Weber, I.T. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
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6IYL
 | | The structure of EntE with 3-cyanobenzoyl adenylate analog | | Descriptor: | 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine | | Authors: | Miyanaga, A, Ishikawa, F. | | Deposit date: | 2018-12-17 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket.
Angew.Chem.Int.Ed.Engl., 58, 2019
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1FLS
 | | SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR | | Descriptor: | CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... | | Authors: | Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. | | Deposit date: | 2000-08-15 | | Release date: | 2001-08-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor.
J.Mol.Biol., 302, 2000
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1DTU
 | | BACILLUS CIRCULANS STRAIN 251 CYCLODEXTRIN GLYCOSYLTRANSFERASE: A MUTANT Y89D/S146P COMPLEXED TO AN HEXASACCHARIDE INHIBITOR | | Descriptor: | 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE, CALCIUM ION, PROTEIN (CYCLODEXTRIN GLYCOSYLTRANSFERASE), ... | | Authors: | Uitdehaag, J.C.M, Kalk, K.H, Dijkstra, B.W. | | Deposit date: | 2000-01-13 | | Release date: | 2000-03-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design of cyclodextrin glycosyltransferase from Bacillus circulans strain 251 to increase alpha-cyclodextrin production.
J.Mol.Biol., 296, 2000
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1E3Q
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Felder, C.E, Harel, M, Silman, I, Sussman, J.L. | | Deposit date: | 2000-06-21 | | Release date: | 2000-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure of a Complex of the Potent and Specific Inhibitor Bw284C51 with Torpedo Californica Acetylcholinesterase
Acta Crystallogr.,Sect.D, 58, 2002
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1O3J
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE, BETA-TRYPSIN, CALCIUM ION | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | | Deposit date: | 2003-03-06 | | Release date: | 2003-09-02 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors.
J.Mol.Biol., 329, 2003
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