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3FNU
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Crystal structure of KNI-10006 bound histo-aspartic protease (HAP) from Plasmodium falciparum
分子名称: (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, HAP protein
著者Bhaumik, P, Gustchina, A, Wlodawer, A.
登録日2008-12-26
公開日2009-05-12
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structures of the histo-aspartic protease (HAP) from Plasmodium falciparum.
J.Mol.Biol., 388, 2009
3CMS
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BU of 3cms by Molmil
ENGINEERING ENZYME SUB-SITE SPECIFICITY: PREPARATION, KINETIC CHARACTERIZATION AND X-RAY ANALYSIS AT 2.0-ANGSTROMS RESOLUTION OF VAL111PHE SITE-MUTATED CALF CHYMOSIN
分子名称: CHYMOSIN B
著者Newman, M, Frazao, C, Shearer, A, Tickle, I.J, Blundell, T.L.
登録日1990-02-26
公開日1992-10-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Engineering enzyme subsite specificity: preparation, kinetic characterization, and X-ray analysis at 2.0-A resolution of Val111Phe site-mutated calf chymosin.
Biochemistry, 29, 1990
3CKP
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BU of 3ckp by Molmil
Crystal structure of BACE-1 in complex with inhibitor
分子名称: (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1, CHLORIDE ION
著者Min, K.
登録日2008-03-16
公開日2008-06-03
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives
Bioorg.Med.Chem.Lett., 18, 2008
3CIB
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BU of 3cib by Molmil
Structure of BACE Bound to SCH727596
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3FNS
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Crystal structure of histo-aspartic protease (HAP) from Plasmodium Falciparum
分子名称: HAP protein, ZINC ION
著者Bhaumik, P, Gustchina, A, Wlodawer, A.
登録日2008-12-26
公開日2009-05-12
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structures of the histo-aspartic protease (HAP) from Plasmodium falciparum.
J.Mol.Biol., 388, 2009
3CKR
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BU of 3ckr by Molmil
Crystal structure of BACE-1 in complex with inhibitor
分子名称: (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1
著者Min, K.
登録日2008-03-16
公開日2008-06-03
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives
Bioorg.Med.Chem.Lett., 18, 2008
3CID
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Structure of BACE Bound to SCH726222
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3CIC
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Structure of BACE Bound to SCH709583
分子名称: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
著者Strickland, C, Cumming, J.
登録日2008-03-11
公開日2008-06-10
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
3FNT
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BU of 3fnt by Molmil
Crystal structure of pepstatin A bound histo-aspartic protease (HAP) from Plasmodium falciparum
分子名称: 1,2-ETHANEDIOL, HAP protein, Inhibitor, ...
著者Bhaumik, P, Gustchina, A, Wlodawer, A.
登録日2008-12-26
公開日2009-05-12
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Crystal structures of the histo-aspartic protease (HAP) from plasmodium falciparum.
J.Mol.Biol., 388, 2009
3F9Q
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Re-refinement of uncomplexed plasmepsin II from Plasmodium falciparum.
分子名称: Plasmepsin-2
著者Robbins, A.H, Mckenna, R.
登録日2008-11-14
公開日2009-03-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystallographic evidence for noncoplanar catalytic aspartic acids in plasmepsin II resides in the Protein Data Bank.
Acta Crystallogr.,Sect.D, 65, 2009
3FKT
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Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor
分子名称: Beta-secretase 1, N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
著者Munshi, S.
登録日2008-12-17
公開日2009-01-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and X-ray Crystallographic Analysis of a Iminohydantoin Inhibitor of beta-Secretase
J.Med.Chem., 51, 2008
3DUY
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BU of 3duy by Molmil
Crystal structure of human beta-secretase in complex with NVP-AFJ144
分子名称: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1
著者Rondeau, J.-M.
登録日2008-07-18
公開日2009-02-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
3DV1
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BU of 3dv1 by Molmil
Crystal structure of human beta-secretase in complex with NVP-ARV999
分子名称: (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1
著者Rondeau, J.-M.
登録日2008-07-18
公開日2009-02-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
3DM6
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BU of 3dm6 by Molmil
Beta-secretase 1 complexed with statine-based inhibitor
分子名称: 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL
著者Lindberg, J, Borkakoti, N, Nystrom, S.
登録日2008-06-30
公開日2008-12-16
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
3FV3
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BU of 3fv3 by Molmil
Secreted aspartic protease 1 from Candida parapsilosis in complex with pepstatin A
分子名称: GLYCEROL, SULFATE ION, Sapp1p-secreted aspartic protease 1, ...
著者Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Sieglova, I, Pichova, I, Rezacova, P.
登録日2009-01-15
公開日2009-05-19
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The crystal structure of the secreted aspartic protease 1 from Candida parapsilosis in complex with pepstatin A
J.Struct.Biol., 167, 2009
3G6Z
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BU of 3g6z by Molmil
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
3G72
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Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
3DV5
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Crystal structure of human beta-secretase in complex with NVP-BAV544
分子名称: (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1
著者Rondeau, J.-M.
登録日2008-07-18
公開日2009-02-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
3G70
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BU of 3g70 by Molmil
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors
分子名称: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者Bezencon, O, Bur, D, Prade, L, Weller, T, Boss, C, Fischli, W.
登録日2009-02-09
公開日2009-06-30
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
J.Med.Chem., 52, 2009
3ER3
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BU of 3er3 by Molmil
The active site of aspartic proteinases
分子名称: 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-norleucylphenylalanine, ENDOTHIAPEPSIN
著者Al-Karadaghi, S, Cooper, J.B, Veerapandian, B, Hoover, D, Blundell, T.L.
登録日1991-01-02
公開日1991-04-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Active Site of Aspartic Proteinases
FEBS Lett., 174, 1984
3D91
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Human renin in complex with remikiren
分子名称: DIMETHYL SULFOXIDE, Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide, Renin
著者Prade, L, Bezencon, O, Bur, D, Weller, T, Fischli, W, Remen, L.
登録日2008-05-26
公開日2008-06-17
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Human renin in complex with remikiren
to be published
3L5B
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BU of 3l5b by Molmil
Structure of BACE Bound to SCH713601
分子名称: (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID
著者Strickland, C, Zhu, Z.
登録日2009-12-21
公開日2010-02-16
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
3L5E
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Structure of BACE Bound to SCH736062
分子名称: (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
著者Strickland, C, Zhu, Z.
登録日2009-12-21
公開日2010-02-16
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献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
5MBW
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3
分子名称: BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION
著者Kuglstatter, A, Stihle, M, Benz, J.
登録日2016-11-09
公開日2017-09-27
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
5MCO
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE
分子名称: BACE-1 EXOSITE PEPTIDE, Beta-secretase 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
著者Kuglstatter, A, Stihle, M, Benz, J.
登録日2016-11-10
公開日2017-09-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017

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