6GN1
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![BU of 6gn1 by Molmil](/molmil-images/mine/6gn1) | Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | Authors: | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | Deposit date: | 2018-05-29 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An Unusual Intramolecular Halogen Bond Guides Conformational Selection. Angew. Chem. Int. Ed. Engl., 57, 2018
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1EAH
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![BU of 1eah by Molmil](/molmil-images/mine/1eah) | PV2L COMPLEXED WITH ANTIVIRAL AGENT SCH48973 | Descriptor: | 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE, MYRISTIC ACID, POLIOVIRUS TYPE 2 COAT PROTEINS VP1 TO VP4 | Authors: | Lentz, K, Arnold, E. | Deposit date: | 1997-07-22 | Release date: | 1998-09-16 | Last modified: | 2023-04-19 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of poliovirus type 2 Lansing complexed with antiviral agent SCH48973: comparison of the structural and biological properties of three poliovirus serotypes. Structure, 5, 1997
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1O2O
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![BU of 1o2o by Molmil](/molmil-images/mine/1o2o) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.63 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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1F2A
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![BU of 1f2a by Molmil](/molmil-images/mine/1f2a) | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II) | Descriptor: | 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE, CRUZAIN | Authors: | Brinen, L.S, Hansell, E, Roush, W.R, McKerrow, J.H, Fletterick, R.J. | Deposit date: | 2000-05-23 | Release date: | 2000-07-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease. Structure Fold.Des., 8, 2000
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3MLB
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![BU of 3mlb by Molmil](/molmil-images/mine/3mlb) | BaNadD in complex with inhibitor 1_02_1 | Descriptor: | 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide], FORMIC ACID, POTASSIUM ION, ... | Authors: | Huang, N, Zhang, H, Eyobo, Y. | Deposit date: | 2010-04-16 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement. J.Med.Chem., 53, 2010
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6H39
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![BU of 6h39 by Molmil](/molmil-images/mine/6h39) | |
2JJK
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![BU of 2jjk by Molmil](/molmil-images/mine/2jjk) | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide) | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Hebeisen, P. | Deposit date: | 2008-04-09 | Release date: | 2008-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites. Bioorg.Med.Chem.Lett., 18, 2008
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6HU9
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![BU of 6hu9 by Molmil](/molmil-images/mine/6hu9) | III2-IV2 mitochondrial respiratory supercomplex from S. cerevisiae | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL, CALCIUM ION, ... | Authors: | Hartley, A.M, Pinotsis, N, Marechal, A. | Deposit date: | 2018-10-05 | Release date: | 2018-12-26 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (3.35 Å) | Cite: | Structure of yeast cytochrome c oxidase in a supercomplex with cytochrome bc1. Nat. Struct. Mol. Biol., 26, 2019
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3N63
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![BU of 3n63 by Molmil](/molmil-images/mine/3n63) | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6,6'-(2,2'-(5-amino-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | Descriptor: | 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine), ACETATE ION, CHLORIDE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2010-05-25 | Release date: | 2011-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase . Biochemistry, 49, 2010
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1FM1
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![BU of 1fm1 by Molmil](/molmil-images/mine/1fm1) | 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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1CXI
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![BU of 1cxi by Molmil](/molmil-images/mine/1cxi) | |
6IYK
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![BU of 6iyk by Molmil](/molmil-images/mine/6iyk) | The structure of EntE with 2-nitrobenzoyl adenylate analog | Descriptor: | 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(2-nitrobenzene-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 (2.45 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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3N60
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![BU of 3n60 by Molmil](/molmil-images/mine/3n60) | Structure of neuronal nitric oxide synthase heme domain in complex with 6,6'-(2,2'-(5-amino-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | Descriptor: | 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine), ACETATE ION, CHLORIDE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2010-05-25 | Release date: | 2011-02-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase . Biochemistry, 49, 2010
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1CXL
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1CXF
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![BU of 1cxf by Molmil](/molmil-images/mine/1cxf) | COMPLEX OF A (D229N/E257Q) DOUBLE MUTANT CGTASE FROM BACILLUS CIRCULANS STRAIN 251 WITH MALTOTETRAOSE AT 120 K AND PH 9.1 OBTAINED AFTER SOAKING THE CRYSTAL WITH ALPHA-CYCLODEXTRIN | Descriptor: | CALCIUM ION, CYCLODEXTRIN GLYCOSYLTRANSFERASE, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | Authors: | Knegtel, R.M.A, Strokopytov, B.V, Dijkstra, B.W. | Deposit date: | 1995-07-28 | Release date: | 1995-12-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic studies of the interaction of cyclodextrin glycosyltransferase from Bacillus circulans strain 251 with natural substrates and products. J.Biol.Chem., 270, 1995
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1O2J
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![BU of 1o2j by Molmil](/molmil-images/mine/1o2j) | 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-ISOBUTOXYBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.65 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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1O35
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![BU of 1o35 by Molmil](/molmil-images/mine/1o35) | 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}-4-FLUOROBENZENOLATE, 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 (1.41 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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1O3K
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![BU of 1o3k by Molmil](/molmil-images/mine/1o3k) | 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 (1.43 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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1O3I
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![BU of 1o3i by Molmil](/molmil-images/mine/1o3i) | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-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 (1.51 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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6J4Q
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![BU of 6j4q by Molmil](/molmil-images/mine/6j4q) | Structural basis of tubulin detyrosination by vasohibins-SVBP enzyme complex and functional implications | Descriptor: | GLYCEROL, N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide, Small vasohibin-binding protein, ... | Authors: | Wang, N, Bao, H, Huang, H. | Deposit date: | 2019-01-10 | Release date: | 2019-05-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of tubulin detyrosination by the vasohibin-SVBP enzyme complex. Nat.Struct.Mol.Biol., 26, 2019
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3MIJ
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![BU of 3mij by Molmil](/molmil-images/mine/3mij) | Crystal structure of a telomeric RNA G-quadruplex complexed with an acridine-based ligand. | Descriptor: | N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide], POTASSIUM ION, RNA (5'-R(*UP*AP*GP*GP*GP*UP*UP*AP*GP*GP*GP*U)-3') | Authors: | Collie, G.W, Neidle, S, Parkinson, G.N. | Deposit date: | 2010-04-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of telomeric RNA quadruplex-acridine ligand recognition. J.Am.Chem.Soc., 133, 2011
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1OIT
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![BU of 1oit by Molmil](/molmil-images/mine/1oit) | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | Descriptor: | 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | Deposit date: | 2003-06-24 | Release date: | 2003-09-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation Bioorg.Med.Chem.Lett., 13, 2003
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1G05
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![BU of 1g05 by Molmil](/molmil-images/mine/1g05) | HETEROCYCLE-BASED MMP INHIBITOR WITH P2'SUBSTITUENTS | Descriptor: | 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1 PRECURSOR, ... | Authors: | Pikul, S, Dunham, K.M, Almstead, N.G, De, B, Natchus, M.G, Taiwo, Y.O, Williams, L.E, Hynd, B.A, Hsieh, L.C, Janusz, M.J. | Deposit date: | 2000-10-05 | Release date: | 2001-10-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Heterocycle-based MMP inhibitors with P2' substituents. Bioorg.Med.Chem.Lett., 11, 2001
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1N5M
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![BU of 1n5m by Molmil](/molmil-images/mine/1n5m) | Crystal structure of the mouse acetylcholinesterase-gallamine complex | Descriptor: | 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM], 2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, ... | Authors: | Bourne, Y, Taylor, P, Radic, Z, Marchot, P. | Deposit date: | 2002-11-06 | Release date: | 2003-02-04 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site EMBO J., 22, 2003
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1FAI
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![BU of 1fai by Molmil](/molmil-images/mine/1fai) | THREE-DIMENSIONAL STRUCTURE OF TWO CRYSTAL FORMS OF FAB R19.9, FROM A MONOCLONAL ANTI-ARSONATE ANTIBODY | Descriptor: | IGG2B-KAPPA R19.9 FAB (HEAVY CHAIN), IGG2B-KAPPA R19.9 FAB (LIGHT CHAIN) | Authors: | Lascombe, M.B, Alzari, P.M, Poljak, R.J, Nisonoff, A. | Deposit date: | 1992-05-27 | Release date: | 1992-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Three-dimensional structure of two crystal forms of FabR19.9 from a monoclonal anti-arsonate antibody. Proc.Natl.Acad.Sci.USA, 89, 1992
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