2WBG
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![BU of 2wbg by Molmil](/molmil-images/mine/2wbg) | Structure of family 1 beta-glucosidase from Thermotoga maritima in complex with 3-imino-2-oxa-(+)-castanospermine | Descriptor: | (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, ACETATE ION, BETA-GLUCOSIDASE A | Authors: | Aguilar, M, Gloster, T.M, Turkenburg, J.P, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Garcia Fernandez, J.M. | Deposit date: | 2009-02-27 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Glycosidase Inhibition by Ring-Modified Castanospermine Analogues: Tackling Enzyme Selectivity by Inhibitor Tailoring. Org.Biomol.Chem., 7, 2009
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2W87
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![BU of 2w87 by Molmil](/molmil-images/mine/2w87) | Xyl-CBM35 in complex with glucuronic acid containing disaccharide. | Descriptor: | CALCIUM ION, ESTERASE D, UNKNOWN LIGAND, ... | Authors: | Montainer, C, Bueren, A.L.v, Dumon, C, Flint, J.E, Correia, M.A, Prates, J.A, Firbank, S.J, Lewis, R.J, Grondin, G.G, Ghinet, M.G, Gloster, T.M, Herve, C, Knox, J.P, Talbot, B.G, Turkenburg, J.P, Kerovuo, J, Brzezinski, R, Fontes, C.M.G.A, Davies, G.J, Boraston, A.B, Gilbert, H.J. | Deposit date: | 2009-01-14 | Release date: | 2009-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Evidence that Family 35 Carbohydrate Binding Modules Display Conserved Specificity But Divergent Function. Proc.Natl.Acad.Sci.USA, 106, 2009
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2W1W
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![BU of 2w1w by Molmil](/molmil-images/mine/2w1w) | Native structure of a family 35 carbohydrate binding module from Clostridium thermocellum | Descriptor: | CALCIUM ION, GLYCEROL, LIPOLYTIC ENZYME, ... | Authors: | Gloster, T.M, Davies, G.J, Correia, M, Prates, J, Fontes, C, Gilbert, H.J. | Deposit date: | 2008-10-21 | Release date: | 2009-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Evidence that Family 35 Carbohydrate Binding Modules Display Conserved Specificity But Divergent Function. Proc.Natl.Acad.Sci.USA, 106, 2009
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2W46
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![BU of 2w46 by Molmil](/molmil-images/mine/2w46) | CBM35 from Cellvibrio japonicus Abf62 | Descriptor: | CALCIUM ION, ESTERASE D, SODIUM ION | Authors: | Montainer, C, Lammerts van Bueren, A, Dumon, C, Flint, J.E, Correia, M.A, Prates, J.A, Firbank, S.J, Lewis, R.J, Grondin, G.G, Ghinet, M.G, Gloster, T.M, Herve, C, Knox, J.P, Talbot, B.G, Turkenburg, J.P, Kerovuo, J, Brzezinski, R, Fontes, C.M.G.A, Davies, G.J, Boraston, A.B, Gilbert, H.J. | Deposit date: | 2008-11-21 | Release date: | 2009-01-27 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evidence that Family 35 Carbohydrate Binding Modules Display Conserved Specificity But Divergent Function. Proc.Natl.Acad.Sci.USA, 106, 2009
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2WC3
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![BU of 2wc3 by Molmil](/molmil-images/mine/2wc3) | Structure of family 1 beta-glucosidase from Thermotoga maritima in complex with 3-imino-2-oxa-(+)-8-epi-castanospermine | Descriptor: | (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, BETA-GLUCOSIDASE A | Authors: | Aguilar, M, Gloster, T.M, Turkenburg, J.P, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Garcia Fernandez, J.M. | Deposit date: | 2009-03-08 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Glycosidase Inhibition by Ring-Modified Castanospermine Analogues: Tackling Enzyme Selectivity by Inhibitor Tailoring. Org.Biomol.Chem., 7, 2009
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2V3G
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![BU of 2v3g by Molmil](/molmil-images/mine/2v3g) | Structure of a family 26 lichenase in complex with noeuromycin | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, ENDOGLUCANASE H, beta-D-glucopyranose | Authors: | Meloncelli, P.J, Gloster, T.M, Money, V.A, Tarling, C.A, Davies, G.J, Withers, S.G, Stick, R.V. | Deposit date: | 2007-06-18 | Release date: | 2007-09-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | D-Glucosylated Derivatives of Isofagomine and Noeuromycin and Their Potential as Inhibitors of Beta-Glycoside Hydrolases To be Published
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2V38
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![BU of 2v38 by Molmil](/molmil-images/mine/2v38) | Family 5 endoglucanase Cel5A from Bacillus agaradhaerens in complex with cellobio-derived noeuromycin | Descriptor: | (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE, ENDOGLUCANASE 5A, GLYCEROL, ... | Authors: | Gloster, T.M, Meloncelli, P.J, Money, V.A, Tarling, C.A, Davies, G.J, Withers, S.G, Stick, R.V. | Deposit date: | 2007-06-13 | Release date: | 2007-06-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | D-Glucosylated Derivatives of Isofagomine and Noeuromycin and Their Potential as Inhibitors of Beta-Glycoside Hydrolases To be Published
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2V5Q
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![BU of 2v5q by Molmil](/molmil-images/mine/2v5q) | CRYSTAL STRUCTURE OF WILD-TYPE PLK-1 KINASE DOMAIN IN COMPLEX WITH A SELECTIVE DARPIN | Descriptor: | DESIGN ANKYRIN REPEAT PROTEIN, SERINE/THREONINE-PROTEIN KINASE PLK1 | Authors: | Bandeiras, T.M, Hillig, R.C, Matias, P.M, Eberspaecher, U, Fanghaenel, J, Thomaz, M, Miranda, S, Crusius, K, Puetter, V, Amstutz, P, Gulotti-Georgieva, M, Binz, H.K, Holz, C, Schmitz, A.A.P, Lang, C, Donner, P, Egner, U, Carrondo, M.A, Mueller-Tiemann, B. | Deposit date: | 2007-07-08 | Release date: | 2008-04-01 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of wild-type Plk-1 kinase domain in complex with a selective DARPin. Acta Crystallogr. D Biol. Crystallogr., 64, 2008
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2V3A
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![BU of 2v3a by Molmil](/molmil-images/mine/2v3a) | Crystal structure of rubredoxin reductase from Pseudomonas aeruginosa. | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Hagelueken, G, Wiehlmann, L, Adams, T.M, Kolmar, H, Heinz, D.W, Tuemmler, B, Schubert, W.-D. | Deposit date: | 2007-06-14 | Release date: | 2007-08-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of the Electron Transfer Complex Rubredoxin - Rubredoxin Reductase from Pseudomonas Aeruginosa. Proc.Natl.Acad.Sci.USA, 104, 2007
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2V3B
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![BU of 2v3b by Molmil](/molmil-images/mine/2v3b) | Crystal structure of the electron transfer complex rubredoxin - rubredoxin reductase from Pseudomonas aeruginosa. | Descriptor: | FE (III) ION, FLAVIN-ADENINE DINUCLEOTIDE, RUBREDOXIN 2, ... | Authors: | Hagelueken, G, Wiehlmann, L, Adams, T.M, Kolmar, H, Heinz, D.W, Tuemmler, B, Schubert, W.-D. | Deposit date: | 2007-06-14 | Release date: | 2007-08-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal Structure of the Electron Transfer Complex Rubredoxin - Rubredoxin Reductase from Pseudomonas Aeruginosa. Proc.Natl.Acad.Sci.USA, 104, 2007
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2WYN
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![BU of 2wyn by Molmil](/molmil-images/mine/2wyn) | Structure of family 37 trehalase from Escherichia coli in complex with a casuarine-6-O-a-D-glucoside analogue | Descriptor: | (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL, CALCIUM ION, PERIPLASMIC TREHALASE, ... | Authors: | Gloster, T.M, Roberts, S.M, Davies, G.J, Cardona, F, Goti, A, Parmeggiani, C, Parenti, P, Fusi, P, Forcella, M, Cipolla, L. | Deposit date: | 2009-11-17 | Release date: | 2010-09-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Casuarine-6-O-alpha-D-glucoside and its analogues are tight binding inhibitors of insect and bacterial trehalases. Chem.Commun.(Camb.), 46, 2010
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2V4L
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![BU of 2v4l by Molmil](/molmil-images/mine/2v4l) | complex of human phosphoinositide 3-kinase catalytic subunit gamma (p110 gamma) with PIK-284 | Descriptor: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | Authors: | Apsel, B, Gonzalez, B, Blair, J.A, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeted Polypharmacology: Discovery of Dual Inhibitors of Tyrosine and Phosphoinositide Kinases. Nat.Chem.Biol., 4, 2008
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2VRJ
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![BU of 2vrj by Molmil](/molmil-images/mine/2vrj) | Beta-glucosidase from Thermotoga maritima in complex with N-octyl-5- deoxy-6-oxa-N-(thio)carbamoylcalystegine | Descriptor: | (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide, ACETATE ION, BETA-GLUCOSIDASE A, ... | Authors: | Aguilar, M, Gloster, T.M, Garcia-Moreno, M.I, Ortiz Mellet, C, Davies, G.J, Llebaria, A, Casas, J, Egido-Gabas, M, Garcia Fernandez, J.M. | Deposit date: | 2008-04-09 | Release date: | 2008-10-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Basis for Beta-Glucosidase Inhibition by Ring-Modified Calystegine Analogues. Chembiochem, 9, 2008
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2WZ8
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![BU of 2wz8 by Molmil](/molmil-images/mine/2wz8) | Family 35 carbohydrate binding module from Clostridium thermocellum | Descriptor: | CALCIUM ION, CELLULOSOME PROTEIN DOCKERIN TYPE I, MAGNESIUM ION | Authors: | Gloster, T.M, Davies, G.J, Fontes, C.M, Gilbert, H.J. | Deposit date: | 2009-11-25 | Release date: | 2010-07-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Signature Active Site Architectures Illuminate the Molecular Basis for Ligand Specificity in Family 35 Carbohydrate Binding Module . Biochemistry, 49, 2010
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2W3J
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![BU of 2w3j by Molmil](/molmil-images/mine/2w3j) | Structure of a family 35 carbohydrate binding module from an environmental isolate | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE | Authors: | Montainer, C, Flint, J, Gloster, T.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | Deposit date: | 2008-11-12 | Release date: | 2009-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evidence that Family 35 Carbohydrate Binding Modules Display Conserved Specificity But Divergent Function. Proc.Natl.Acad.Sci.USA, 106, 2009
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3E2L
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![BU of 3e2l by Molmil](/molmil-images/mine/3e2l) | Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) | Descriptor: | Beta-lactamase inhibitory protein, Carbapenemase | Authors: | Hanes, M.S, Jude, K.M, Berger, J.M, Kirsch, J.F, Bonomo, R.A, Handel, T.M. | Deposit date: | 2008-08-05 | Release date: | 2009-08-04 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural and biochemical characterization of the interaction between KPC-2 beta-lactamase and beta-lactamase inhibitor protein Biochemistry, 48, 2009
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3E2K
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![BU of 3e2k by Molmil](/molmil-images/mine/3e2k) | Crystal Structure of the KPC-2 Beta-lactamase/Beta-lactamase inhibitor protein (BLIP) | Descriptor: | Beta-lactamase inhibitory protein, Carbapenemase | Authors: | Hanes, M.S, Jude, K.M, Berger, J.M, Bonomo, R.A, Handel, T.M. | Deposit date: | 2008-08-05 | Release date: | 2009-08-04 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural and biochemical characterization of the interaction between KPC-2 beta-lactamase and beta-lactamase inhibitor protein Biochemistry, 48, 2009
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3ENE
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![BU of 3ene by Molmil](/molmil-images/mine/3ene) | Complex of PI3K gamma with an inhibitor | Descriptor: | 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Apsel, B, Blair, J.A, Gonzalez, B.Z, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases Nat.Chem.Biol., 4, 2008
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3CMF
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![BU of 3cmf by Molmil](/molmil-images/mine/3cmf) | Crystal structure of human liver 5beta-reductase (AKR1D1) in complex with NADP and CORTISONE. Resolution 1.90 A. | Descriptor: | 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE, 3-oxo-5-beta-steroid 4-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Di Costanzo, L, Drury, J, Penning, T.M, Christianson, D.W. | Deposit date: | 2008-03-21 | Release date: | 2008-04-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of Human Liver {Delta}4-3-Ketosteroid 5{beta}-Reductase (AKR1D1) and Implications for Substrate Binding and Catalysis. J.Biol.Chem., 283, 2008
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3D7M
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![BU of 3d7m by Molmil](/molmil-images/mine/3d7m) | Crystal Structure of the G Protein Fast-Exchange Double Mutant I56C/Q333C | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(i), alpha-1 subunit, ... | Authors: | Funk, M.A, Preininger, A.M, Oldham, W.M, Meier, S.M, Hamm, H.E, Iverson, T.M. | Deposit date: | 2008-05-21 | Release date: | 2009-03-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Helix dipole movement and conformational variability contribute to allosteric GDP release in Galphai subunits. Biochemistry, 48, 2009
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3DGA
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![BU of 3dga by Molmil](/molmil-images/mine/3dga) | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
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3DT9
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![BU of 3dt9 by Molmil](/molmil-images/mine/3dt9) | Crystal Structure of Bovin Brain Platelet Activating Factor Acetylhydrolase Covalently Inhibited by Soman | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE, Brain Platelet-activating factor acetylhydrolase IB subunit alpha | Authors: | Epstein, T.M, Samanta, U, Bahnson, B.J. | Deposit date: | 2008-07-14 | Release date: | 2009-05-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structures of brain group-VIII phospholipase A2 in nonaged complexes with the organophosphorus nerve agents soman and sarin. Biochemistry, 48, 2009
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3COT
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![BU of 3cot by Molmil](/molmil-images/mine/3cot) | Crystal structure of human liver delta(4)-3-ketosteroid 5beta-reductase (akr1d1) in complex with progesterone and nadp. Resolution: 2.03 A. | Descriptor: | 3-oxo-5-beta-steroid 4-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROGESTERONE | Authors: | Di Costanzo, L, Drury, J, Penning, T.M, Christianson, D.W. | Deposit date: | 2008-03-29 | Release date: | 2008-04-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystal Structure of Human Liver {Delta}4-3-Ketosteroid 5{beta}-Reductase (AKR1D1) and Implications for Substrate Binding and Catalysis. J.Biol.Chem., 283, 2008
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3DY6
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![BU of 3dy6 by Molmil](/molmil-images/mine/3dy6) | PPARdelta complexed with an anthranilic acid partial agonist | Descriptor: | 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid, IODIDE ION, Peroxisome proliferator-activated receptor delta | Authors: | Lambert, M.L, Xu, R, Shearer, B.G, Wilson, T.M. | Deposit date: | 2008-07-25 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a novel class of PPARdelta partial agonists Bioorg.Med.Chem.Lett., 18, 2008
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3DOP
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![BU of 3dop by Molmil](/molmil-images/mine/3dop) | Crystal structure of 5beta-reductase (AKR1D1) in complex with NADP+ and 5beta-dihydrotestosterone, Resolution 2.00A | Descriptor: | 3-oxo-5-beta-steroid 4-dehydrogenase, 5-beta-DIHYDROTESTOSTERONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Di Costanzo, L, Drury, J.E, Penning, T.M, Christianson, D.W. | Deposit date: | 2008-07-05 | Release date: | 2008-10-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and catalytic mechanism of human steroid 5beta-reductase (AKR1D1) Mol.Cell.Endocrinol., 301, 2009
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