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2WGU
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BU of 2wgu by Molmil
Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N- methoxycarbonyl -3,5-dideoxy- D-glycero-a-D-galacto-2-nonulopyranosylonic acid
Descriptor: 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, FIBER PROTEIN, ZINC ION
Authors:Johansson, S, Nilsson, E, Qian, W, Guilligay, D, Crepin, T, Cusack, S, Arnberg, N, Elofsson, M.
Deposit date:2009-04-27
Release date:2009-11-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis.
J.Med.Chem., 52, 2009
2WGT
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BU of 2wgt by Molmil
Structure of human adenovirus serotype 37 fibre head in complex with a sialic acid derivative, O-Methyl 5-N-propaonyl-3,5-dideoxy-D- glycero-a-D-galacto-2-nonulopyranosylonic acid
Descriptor: 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, FIBER PROTEIN, ZINC ION
Authors:Johansson, S, Nilsson, E, Qian, W, Guilligay, D, Crepin, T, Cusack, S, Arnberg, N, Elofsson, M.
Deposit date:2009-04-27
Release date:2009-11-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis.
J.Med.Chem., 52, 2009
1SK4
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BU of 1sk4 by Molmil
crystal structure of the C-terminal peptidoglycan-binding domain of human peptidoglycan recognition protein Ialpha
Descriptor: Peptidoglycan recognition protein I-alpha, SODIUM ION
Authors:Guan, R, Malchiodi, E.L, Qian, W, Schuck, P, Mariuzza, R.A.
Deposit date:2004-03-04
Release date:2004-07-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the C-terminal peptidoglycan-binding domain of human peptidoglycan recognition protein Ialpha
J.Biol.Chem., 279, 2004
4ARB
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BU of 4arb by Molmil
Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ACETYLCHOLINESTERASE, ...
Authors:Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
Deposit date:2012-04-23
Release date:2012-11-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4ARA
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BU of 4ara by Molmil
Mus musculus Acetylcholinesterase in complex with (R)-C5685 at 2.5 A resolution.
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE, ...
Authors:Berg, L, Niemiec, M.S, Qian, W, Andersson, C.D, WittungStafshede, P, Ekstrom, F, Linusson, A.
Deposit date:2012-04-23
Release date:2012-11-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Similar But Different: Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase.
Angew.Chem.Int.Ed.Engl., 51, 2012
4B83
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BU of 4b83 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-methoxy-benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B80
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BU of 4b80 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors.
J. Med. Chem., 56, 2013
4B7Z
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BU of 4b7z by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B85
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BU of 4b85 by Molmil
Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B81
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BU of 4b81 by Molmil
Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide
Descriptor: 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B82
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BU of 4b82 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, DI(HYDROXYETHYL)ETHER, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4B84
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BU of 4b84 by Molmil
Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino- ethyl)-3-trifluoromethyl-benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, ACETYLCHOLINESTERASE, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Berg, L, Qian, W, Ekstrom, F, Linusson, A.
Deposit date:2012-08-24
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
4BTL
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BU of 4btl by Molmil
Aromatic interactions in acetylcholinesterase-inhibitor complexes
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ...
Authors:Andersson, C.D, Forsgren, N, Akfur, C, Allgardsson, A, Qian, W, Engdahl, C, Berg, L, Ekstrom, F, Linusson, A.
Deposit date:2013-06-18
Release date:2013-09-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.
J.Med.Chem., 56, 2013
1SK3
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BU of 1sk3 by Molmil
Crystal structure of the C-terminal peptidoglycan-binding domain of human peptidoglycan recognition protein Ialpha
Descriptor: NICKEL (II) ION, Peptidoglycan recognition protein I-alpha, SULFATE ION
Authors:Guan, R, Malchiodi, E.L, Qian, W, Schuck, P, Mariuzza, R.A.
Deposit date:2004-03-04
Release date:2004-07-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the C-terminal peptidoglycan-binding domain of human peptidoglycan recognition protein Ialpha
J.Biol.Chem., 279, 2004
1M59
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BU of 1m59 by Molmil
Crystal Structure of P40V Mutant of Trypsin-solubilized Fragment of Cytochrome b5
Descriptor: Cytochrome b5, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wang, Z.-Q, Wu, J, Wang, Y.-H, Qian, W, Xie, Y, Xia, Z.-X, Huang, Z.-X.
Deposit date:2002-07-09
Release date:2003-03-18
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Proline40 is essential to maintaining cytochrome b5 stability and its electron transfer with cytochrome c
Chin.J.Chem., 20, 2002
3SJ8
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BU of 3sj8 by Molmil
Crystal structure of the 3C protease from coxsackievirus A16
Descriptor: 3C protease
Authors:Lu, G, Qi, J, Chen, Z, Xu, X, Gao, F, Lin, D, Qian, W, Liu, H, Jiang, H, Yan, J, Gao, G.F.
Deposit date:2011-06-21
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
J.Virol., 85, 2011
3SJO
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BU of 3sjo by Molmil
structure of EV71 3C in complex with Rupintrivir (AG7088)
Descriptor: 3C protease, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
Authors:Lu, G, Qi, J, Chen, Z, Xu, X, Gao, F, Lin, D, Qian, W, Liu, H, Jiang, H, Yan, J, Gao, G.F.
Deposit date:2011-06-21
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
J.Virol., 85, 2011
3SJI
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BU of 3sji by Molmil
crystal structure of CVA16 3C in complex with Rupintrivir (AG7088)
Descriptor: 3C protease, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER, SODIUM ION
Authors:Lu, G, Qi, J, Chen, Z, Xu, X, Gao, F, Lin, D, Qian, W, Liu, H, Jiang, H, Yan, J, Gao, G.F.
Deposit date:2011-06-21
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
J.Virol., 85, 2011
3SJ9
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BU of 3sj9 by Molmil
crystal structure of the C147A mutant 3C of CVA16 in complex with FAGLRQAVTQ peptide
Descriptor: 3C protease, FAGLRQAVTQ peptide
Authors:Lu, G, Qi, J, Chen, Z, Xu, X, Gao, F, Lin, D, Qian, W, Liu, H, Jiang, H, Yan, J, Gao, G.F.
Deposit date:2011-06-21
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.399 Å)
Cite:Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
J.Virol., 85, 2011
3SJK
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BU of 3sjk by Molmil
Crystal structure of the C147A mutant 3C from enterovirus 71
Descriptor: 3C protease, KPVLRTATVQGPSLDF peptide
Authors:Lu, G, Qi, J, Chen, Z, Xu, X, Gao, F, Lin, D, Qian, W, Liu, H, Jiang, H, Yan, J, Gao, G.F.
Deposit date:2011-06-21
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.096 Å)
Cite:Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design.
J.Virol., 85, 2011
4WTU
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BU of 4wtu by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22
Descriptor: (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M.
Deposit date:2014-10-30
Release date:2015-03-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities.
Acs Med.Chem.Lett., 6, 2015
6WNY
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BU of 6wny by Molmil
Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15
Descriptor: 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION
Authors:Whittington, D.A.
Deposit date:2020-04-23
Release date:2020-06-03
Last modified:2020-06-24
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
4XKX
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BU of 4xkx by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28
Descriptor: (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ...
Authors:Whittington, D.A, Long, A.M.
Deposit date:2015-01-12
Release date:2015-02-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
3QND
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BU of 3qnd by Molmil
crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor
Descriptor: Fiber protein, N-acetyl-alpha-neuraminic acid, ZINC ION
Authors:Stehle, T, Bauer, J, Elofsson, M.
Deposit date:2011-02-08
Release date:2011-06-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A potent trivalent sialic Acid inhibitor of adenovirus type 37 infection of human corneal cells.
Angew.Chem.Int.Ed.Engl., 50, 2011
6TSD
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BU of 6tsd by Molmil
Crystal structure of human coxsackievirus A24v in complex with pentavalent inhibitor ME0752
Descriptor: CALCIUM ION, CHLORIDE ION, Capsid protein VP1, ...
Authors:Zocher, G, Stehle, T.
Deposit date:2019-12-20
Release date:2021-07-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Pentavalent Sialic Acid Conjugates Block Coxsackievirus A24 Variant and Human Adenovirus Type 37-Viruses That Cause Highly Contagious Eye Infections.
Acs Chem.Biol., 15, 2020

 

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