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2J25
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BU of 2j25 by Molmil
Partially deglycosylated glucoceramidase
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLUCOSYLCERAMIDASE, ...
Authors:Brumshtein, B, Wormald, M.R, Silman, I, Futerman, A.H, Sussman, J.L.
Deposit date:2006-08-16
Release date:2006-12-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural Comparison of Differently Glycosylated Forms of Acid-Beta-Glucosidase, the Defective Enzyme in Gaucher Disease
Acta Crystallogr.,Sect.D, 62, 2006
5ACL
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BU of 5acl by Molmil
Mcg immunoglobulin variable domain with sulfasalazine
Descriptor: 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID, MCG, SULFATE ION
Authors:Brumshtein, B, Esswein, S.R, Salwinski, L, Phillips, M.L, Ly, A.T, Cascio, D, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2015-08-17
Release date:2015-12-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Inhibition by small-molecule ligands of formation of amyloid fibrils of an immunoglobulin light chain variable domain.
Elife, 4, 2015
5ACM
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BU of 5acm by Molmil
Mcg immunoglobulin variable domain with methylene blue
Descriptor: 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, GLYCEROL, MCG, ...
Authors:Brumshtein, B, Esswein, S.R, Salwinski, L, Phillips, M.L, Ly, A.T, Cascio, D, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2015-08-17
Release date:2015-12-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Inhibition by small-molecule ligands of formation of amyloid fibrils of an immunoglobulin light chain variable domain.
Elife, 4, 2015
4UNU
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BU of 4unu by Molmil
MCG - a dimer of lambda variable domains
Descriptor: IG LAMBDA CHAIN V-II REGION MGC, POLYETHYLENE GLYCOL (N=34), SULFATE ION
Authors:Brumshtein, B, Esswein, S.R, Landau, M, Ryan, C, Whitelegge, J, Casio, D, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2014-05-30
Release date:2014-08-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Formation of Amyloid Fibers by Monomeric Light-Chain Variable Domains.
J.Biol.Chem., 289, 2014
4UNV
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BU of 4unv by Molmil
Covalent dimer of lambda variable domains
Descriptor: IG LAMBDA CHAIN V-II REGION MGC, SULFATE ION
Authors:Brumshtein, B, Esswein, S, Landau, M, Ryan, C, Whitelegge, J, Sawaya, M, Eisenberg, D.S.
Deposit date:2014-05-30
Release date:2014-08-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Formation of Amyloid Fibers by Monomeric Light-Chain Variable Domains.
J.Biol.Chem., 289, 2014
4UNT
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BU of 4unt by Molmil
Induced monomer of the Mcg variable domain
Descriptor: IG LAMBDA CHAIN V-II REGION MGC, SULFATE ION
Authors:Brumshtein, B, Esswein, S.R, Landau, M, Ryan, C.M, Whitelegge, J.P, Phillips, M.L, Cascio, D, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2014-05-30
Release date:2014-08-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Formation of Amyloid Fibers by Monomeric Light-Chain Variable Domains.
J.Biol.Chem., 289, 2014
6DIX
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BU of 6dix by Molmil
NFVFGT segment from Human Immunoglobulin Light-Chain Variable Domain, Residues 98-103, assembled as an amyloid fibril
Descriptor: NFVFGT Immunoglobulin Light-Chain Variable Domain
Authors:Brumshtein, B, Esswein, S.R, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2018-05-23
Release date:2018-10-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1 Å)
Cite:Identification of two principal amyloid-driving segments in variable domains of Ig light chains in systemic light-chain amyloidosis.
J. Biol. Chem., 293, 2018
6DIY
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BU of 6diy by Molmil
YTFGQ segment from Human Immunoglobulin Light-Chain Variable Domain, Residues 96-100, assembled as an amyloid fibril
Descriptor: YTFGQ segment Light-Chain Variable Domain Kappa AL09
Authors:Brumshtein, B, Esswein, S.R, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2018-05-24
Release date:2018-10-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Identification of two principal amyloid-driving segments in variable domains of Ig light chains in systemic light-chain amyloidosis.
J. Biol. Chem., 293, 2018
6DJ0
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BU of 6dj0 by Molmil
ASLTVS segment from Human Immunoglobulin Light-Chain Variable Domain, Residues 73-78, assembled as an amyloid fibril
Descriptor: ASLTVS segment from Light-Chain Variable Domain, Lambda Mcg
Authors:Brumshtein, B, Esswein, S.R, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2018-05-24
Release date:2018-10-31
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Identification of two principal amyloid-driving segments in variable domains of Ig light chains in systemic light-chain amyloidosis.
J. Biol. Chem., 293, 2018
2WKL
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BU of 2wkl by Molmil
Velaglucerase alfa
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLUCOSYLCERAMIDASE, ...
Authors:Brumshtein, B, Salinas, P, Peterson, B, Chan, V, Silman, I, Sussman, J.L, Savickas, P.J, Robinson, G.S, Futerman, A.H.
Deposit date:2009-06-15
Release date:2009-09-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Characterization of Gene-Activated Human Acid-Beta-Glucosidase: Crystal Structure, Glycan Composition and Internalization Into Macrophages.
Glycobiology, 20, 2010
2V3E
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BU of 2v3e by Molmil
acid-beta-glucosidase with N-nonyl-deoxynojirimycin
Descriptor: (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLUCOSYLCERAMIDASE, ...
Authors:Brumshtein, B, Greenblatt, H.M, Butters, T.D, Shaaltiel, Y, Aviezer, D, Silman, I, Futerman, A.H, Sussman, J.L.
Deposit date:2007-06-17
Release date:2007-08-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of Complexes of N-Butyl- and N-Nonyl-Deoxynojirimycin Bound to Acid Beta-Glucosidase: Insights Into the Mechanism of Chemical Chaperone Action in Gaucher Disease.
J.Biol.Chem., 282, 2007
2V3D
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BU of 2v3d by Molmil
acid-beta-glucosidase with N-butyl-deoxynojirimycin
Descriptor: (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLUCOSYLCERAMIDASE, ...
Authors:Brumshtein, B, Greenblatt, H.M, Butters, T.D, Shaaltiel, Y, Aviezer, D, Silman, I, Futerman, A.H, Sussman, J.L.
Deposit date:2007-06-17
Release date:2007-08-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal Structures of Complexes of N-Butyl- and N-Nonyl-Deoxynojirimycin Bound to Acid Beta-Glucosidase: Insights Into the Mechanism of Chemical Chaperone Action in Gaucher Disease.
J.Biol.Chem., 282, 2007
2WCG
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BU of 2wcg by Molmil
X-ray structure of acid-beta-glucosidase with N-octyl(cyclic guanidine)-nojirimycin in the active site
Descriptor: CHLORIDE ION, GLUCOSYLCERAMIDASE, N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM, ...
Authors:Brumshtein, B, Aguilar, M, Garcia-Moreno, M.I, Mellet, C.O, Garcia-Fernandez, J.M, Silman, I, Shaaltiel, Y, Aviezer, D, Sussman, J.L, Futerman, A.H.
Deposit date:2009-03-12
Release date:2009-11-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:6-Amino-6-Deoxy-5,6-Di-N-(N'-Octyliminomethylidene)Nojirimycin: Synthesis, Biological Evaluation, and Crystal Structure in Complex with Acid Beta-Glucosidase.
Chembiochem, 10, 2009
2XWD
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BU of 2xwd by Molmil
X-RAY STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH 5N,6O-(N'-(N-OCTYL)IMINO)NOJIRIMYCIN IN THE ACTIVE SITE
Descriptor: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol, GLUCOSYLCERAMIDASE, SULFATE ION, ...
Authors:Brumshtein, B, Aguilar-Moncayo, M, Benito, J.M, Ortiz Mellet, C, Garcia Fernandez, J.M, Silman, I, Shaaltiel, Y, Sussman, J.L, Futerman, A.H.
Deposit date:2010-11-01
Release date:2011-09-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Cyclodextrin-Mediated Crystallization of Acid Beta-Glucosidase in Complex with Amphiphilic Bicyclic Nojirimycin Analogues.
Org.Biomol.Chem., 9, 2011
2XWE
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BU of 2xwe by Molmil
X-RAY STRUCTURE OF ACID-BETA-GLUCOSIDASE WITH 5N,6S-(N'-(N-OCTYL)IMINO)-6-THIONOJIRIMYCIN IN THE ACTIVE SITE
Descriptor: (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol, GLUCOSYLCERAMIDASE, PHOSPHATE ION, ...
Authors:Brumshtein, B, Aguilar-Moncayo, M, Benito, J.M, Ortiz Mellet, C, Garcia Fernandez, J.M, Silman, I, Shaaltiel, Y, Sussman, J.L, Futerman, A.H.
Deposit date:2010-11-02
Release date:2011-09-14
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Cyclodextrin-Mediated Crystallization of Acid Beta-Glucosidase in Complex with Amphiphilic Bicyclic Nojirimycin Analogues.
Org.Biomol.Chem., 9, 2011
2CKM
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BU of 2ckm by Molmil
Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (7 carbon linker)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE
Authors:Brumshtein, B, Rydberg, E.H, Greenblatt, H.M, Wong, D.M, Shaya, D, Williams, L.D, Carlier, P.R, Pang, Y.P, Silman, I, Sussman, J.L.
Deposit date:2006-04-20
Release date:2006-09-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge.
J. Med. Chem., 49, 2006
1UT6
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BU of 1ut6 by Molmil
Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9-(1',2',3',4'-Tetrahydroacridinyl)-1,8- diaminooctane at 2.4 angstroms resolution.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
Authors:Brumshtein, B, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.-P, Silman, I, Sussman, J.L.
Deposit date:2003-12-04
Release date:2005-04-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
J.Med.Chem., 49, 2006
2VT0
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BU of 2vt0 by Molmil
X-ray structure of a conjugate with conduritol-beta-epoxide of acid-beta-glucosidase overexpressed in cultured plant cells
Descriptor: (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL, GLUCOSYLCERAMIDASE, SULFATE ION, ...
Authors:Brumshtein, B, Greenblatt, H.M, Shaaltiel, Y, Aviezer, D, Silman, I, Futerman, A.H, Sussman, J.L.
Deposit date:2008-05-03
Release date:2008-09-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Acid Beta-Glucosidase: Insights from Structural Analysis and Relevance to Gaucher Disease Therapy.
Biol.Chem., 389, 2008
2CMF
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BU of 2cmf by Molmil
Torpedo californica acetylcholinesterase complexed with alkylene- linked bis-tacrine dimer (5 carbon linker)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE
Authors:Rydberg, E.H, Brumshtein, B, Greenblatt, H.M, Wong, D.M, Pang, Y.P, Silman, I, Sussman, J.L.
Deposit date:2006-05-08
Release date:2006-09-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Complexes of alkylene-linked tacrine dimers with Torpedo californica acetylcholinesterase: Binding of Bis5-tacrine produces a dramatic rearrangement in the active-site gorge.
J. Med. Chem., 49, 2006
3LS7
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BU of 3ls7 by Molmil
Crystal structure of Thermolysin in complex with Xenon
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Behnen, J, Klebe, G, Heine, A, Brumshtein, B.
Deposit date:2010-02-12
Release date:2011-02-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Old acquantance rediscovered, use of xenon/protein complexes as a generic tool for SAD phasing of in house data
To be Published
3M3D
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BU of 3m3d by Molmil
Crystal structure of Acetylcholinesterase in complex with Xenon
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DI(HYDROXYETHYL)ETHER, ...
Authors:Behnen, J, Brumshtein, B, Toker, L, Silman, I, Sussman, J.L, Klebe, G, Heine, A.
Deposit date:2010-03-09
Release date:2011-03-09
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Old acquantance rediscover; use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
1U65
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BU of 1u65 by Molmil
Ache W. CPT-11
Descriptor: (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
Authors:Harel, M, Hyatt, J.L, Brumshtein, B, Morton, C.L, Wadkins, R.W, Silman, I, Sussman, J.L, Potter, P.M, Israel Structural Proteomics Center (ISPC)
Deposit date:2004-07-29
Release date:2005-07-19
Last modified:2021-06-02
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]-carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action
Mol.Pharmacol., 67, 2005
1V04
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BU of 1v04 by Molmil
serum paraoxonase by directed evolution
Descriptor: CALCIUM ION, PHOSPHATE ION, SERUM PARAOXONASE/ARYLESTERASE 1
Authors:Harel, M, Aharoni, A, Gaidukov, L, Brumshtein, B, Khersonsky, O, Yagur, S, Meged, R, Dvir, H, Ravelli, R.B.G, McCarthy, A, Toker, L, Silman, I, Sussman, J.L, Tawfik, D.S.
Deposit date:2004-03-22
Release date:2004-04-23
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and Evolution of the Serum Paraoxonase Family of Detoxifying and Anti-Atherosclerotic Enzymes
Nat.Struct.Mol.Biol., 11, 2004
8VB1
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BU of 8vb1 by Molmil
Crystal structure of HIV-1 protease with GS-9770
Descriptor: (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease
Authors:Lansdon, E.B.
Deposit date:2023-12-11
Release date:2024-03-06
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 2024
1ODC
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BU of 1odc by Molmil
STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A RESOLUTION
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE
Authors:Wong, D.M, Greenblatt, H.M, Carlier, P.R, Han, Y.-F, Pang, Y.-P, Silman, I, Sussman, J.L.
Deposit date:2003-02-15
Release date:2005-03-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
J.Med.Chem., 49, 2006

 

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