2WGT
| 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
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3SJ8
| 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
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3SJO
| 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
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3SJI
| 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
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2WGU
| 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
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4B83
| 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
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4B85
| 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
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4B80
| 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
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4B7Z
| 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
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4B82
| 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
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4B81
| 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
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4B84
| 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
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4BTL
| 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
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1SK3
| 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
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1SK4
| 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
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1M59
| 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
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3SJ9
| 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
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3SJK
| 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
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4ARB
| 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
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4ARA
| 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
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4WTU
| 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
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6WNY
| 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: | 2024-04-03 | 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
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6TSD
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4XKX
| 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
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3WLW
| Molecular Architecture of the ErbB2 Extracellular Domain Homodimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody H Chain, ... | Authors: | Hu, S, Lou, Z.Y, Guo, Y.J. | Deposit date: | 2013-11-15 | Release date: | 2015-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.088 Å) | Cite: | Molecular architecture of the ErbB2 extracellular domain homodimer. Oncotarget, 6, 2015
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