8AGN
 
 | | Cyclohexane epoxide low pH soak of epoxide hydrolase from metagenomic source ch65 | | Descriptor: | (1R,6S)-7-oxabicyclo[4.1.0]heptane, 1,2-ETHANEDIOL, Alpha/beta epoxide hydrolase, ... | | Authors: | Isupov, M.N, De Rose, S.A, Mitchell, D, Littlechild, J.A. | | Deposit date: | 2022-07-20 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.957 Å) | | Cite: | Complexes of epoxide hydrolase from metagenomic source ch65
To Be Published
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8AGP
 | | Halogenated product of limonene epoxide turnover by epoxide hydrolase from metagenomic source ch65 | | Descriptor: | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 1,2-ETHANEDIOL, Alpha/beta epoxide hydrolase, ... | | Authors: | Isupov, M.N, De Rose, S.A, Mitchell, D, Littlechild, J.A. | | Deposit date: | 2022-07-20 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Complexes of epoxide hydrolase from metagenomic source ch65
To Be Published
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8AGM
 | | Limonene epoxide low pH soak of epoxide hydrolase from metagenomic source ch65 | | Descriptor: | 1,2-ETHANEDIOL, Alpha/beta epoxide hydrolase, CHLORIDE ION, ... | | Authors: | Isupov, M.N, De Rose, S.A, Mitchell, D, Littlechild, J.A. | | Deposit date: | 2022-07-20 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.966 Å) | | Cite: | Complexes of epoxide hydrolase from metagenomic source ch65
To Be Published
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7B62
 | | Crystal structure of SARS-CoV-2 spike protein N-terminal domain in complex with biliverdin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pye, V.E, Rosa, A, Roustan, C, Cherepanov, P. | | Deposit date: | 2020-12-07 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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8AGS
 | | Cyclohexane epoxide soak of epoxide hydrolase from metagenomic source ch65 resulting in halogenated compound in the active site | | Descriptor: | 1,2-ETHANEDIOL, 2-CHLOROPHENOL, Alpha/beta epoxide hydrolase, ... | | Authors: | Isupov, M.N, De Rose, S.A, Mitchell, D, Littlechild, J.A. | | Deposit date: | 2022-07-20 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Complexes of epoxide hydrolase from metagenomic source ch65
To Be Published
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7NT9
 | | Trimeric SARS-CoV-2 spike ectodomain in complex with biliverdin (closed conformation) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.36 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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7NTA
 | | Trimeric SARS-CoV-2 spike ectodomain in complex with biliverdin (one RBD erect) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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7NTC
 | | Trimeric SARS-CoV-2 spike ectodomain bound to P008_056 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, ... | | Authors: | Rosa, A, Pye, V.E, Nans, A, Cherepanov, P. | | Deposit date: | 2021-03-09 | | Release date: | 2021-04-28 | | Last modified: | 2021-06-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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5DCD
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3QSA
 | | Anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis (complex with inhibitor TAMU-A7) | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione, Anthranilate phosphoribosyltransferase, ... | | Authors: | Castell, A, Short, F.L, Lott, J.S, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2011-02-20 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Inhibition of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase by blocking of an active site entrance tunnel.
To be Published
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3L59
 | | Structure of BACE Bound to SCH710413 | | Descriptor: | (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L58
 | | Structure of BACE Bound to SCH589432 | | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3LPI
 | | Structure of BACE Bound to SCH745132 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5B
 | | Structure of BACE Bound to SCH713601 | | Descriptor: | (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3LPK
 | | Structure of BACE Bound to SCH747123 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5C
 | | Structure of BACE Bound to SCH723871 | | Descriptor: | 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5F
 | | Structure of BACE Bound to SCH736201 | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3LPJ
 | | Structure of BACE Bound to SCH743641 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3LNK
 | | Structure of BACE bound to SCH743813 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Orth, P, Cumming, J. | | Deposit date: | 2010-02-02 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3L5D
 | | Structure of BACE Bound to SCH723873 | | Descriptor: | 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5E
 | | Structure of BACE Bound to SCH736062 | | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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