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STRUCTURE AND REFINEMENT OF PENICILLOPEPSIN AT 1.8 ANGSTROMS RESOLUTION
Descriptor:	PENICILLOPEPSIN
Authors:	Sielecki, A.R, James, M.N.G.
Deposit date:	1990-11-27
Release date:	1991-01-15
Last modified:	2024-06-05
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Structure and refinement of penicillopepsin at 1.8 A resolution. J.Mol.Biol., 163, 1983

2ZJN

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
Descriptor:	Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Authors:	Randal, M, Lam, M.B, Fahr, B.T, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.7 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJM

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
Descriptor:	Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
Authors:	Allison, T.J, Pham, P, Romanowski, M.J, Munshi, S.K.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.9 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJL

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Descriptor:	Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:	Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.1 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJK

Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
Descriptor:	(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide, Beta-secretase 1
Authors:	Randal, M, Lam, M.B, Lu, W, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (3 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJJ

Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide
Descriptor:	(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide, Beta-secretase 1
Authors:	Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJI

Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Descriptor:	Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:	Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.3 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZJH

Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
Descriptor:	Beta-secretase 1, N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
Authors:	Randal, M, Lam, M.B, Romanowski, M.J.
Deposit date:	2008-03-07
Release date:	2009-01-20
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.6 Å)
Cite:	Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published

2ZHV

Crystal structure of BACE1 at pH 7.0
Descriptor:	Beta-secretase 1
Authors:	Shimizu, H, Nukina, N.
Deposit date:	2008-02-08
Release date:	2008-04-22
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (1.85 Å)
Cite:	Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008

2ZHU

Crystal structure of BACE1 at pH 5.0
Descriptor:	Beta-secretase 1
Authors:	Shimizu, H, Nukina, N.
Deposit date:	2008-02-08
Release date:	2008-04-22
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.4 Å)
Cite:	Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008

2ZHT

Crystal structure of BACE1 at pH 4.5
Descriptor:	Beta-secretase 1
Authors:	Shimizu, H, Nukina, N.
Deposit date:	2008-02-08
Release date:	2008-04-22
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008

2ZHS

Crystal structure of BACE1 at pH 4.0
Descriptor:	Beta-secretase 1
Authors:	Shimizu, H, Nukina, N.
Deposit date:	2008-02-08
Release date:	2008-04-22
Last modified:	2023-11-01
Method:	X-RAY DIFFRACTION (2.7 Å)
Cite:	Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008

2ZHR

Crystal structure of BACE1 in complex with OM99-2 at pH 5.0
Descriptor:	Beta-secretase 1, inhibitor OM99-2
Authors:	Shimizu, H, Nukina, N.
Deposit date:	2008-02-08
Release date:	2008-04-22
Last modified:	2023-11-15
Method:	X-RAY DIFFRACTION (2.5 Å)
Cite:	Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production Mol.Cell.Biol., 28, 2008

2ZE1

X-ray structure of Bace-1 in complex with compound 6g
Descriptor:	3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1
Authors:	Chopra, R, Olland, A.
Deposit date:	2007-12-05
Release date:	2008-12-09
Last modified:	2011-07-13
Method:	X-RAY DIFFRACTION (2.2 Å)
Cite:	Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg.Med.Chem.Lett., 18, 2008

2ZDZ

X-ray structure of Bace-1 in complex with compound 3.b.10
Descriptor:	Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
Authors:	Chopra, R, Olland, A.
Deposit date:	2007-12-04
Release date:	2008-12-09
Last modified:	2011-07-13
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg.Med.Chem.Lett., 18, 2008

2XFK

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
Descriptor:	BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
Authors:	Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2010-05-24
Release date:	2010-07-07
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010

2XFJ

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide
Descriptor:	BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:	Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2010-05-24
Release date:	2010-07-07
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010

2XFI

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide
Descriptor:	BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
Authors:	Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2010-05-24
Release date:	2010-07-07
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.73 Å)
Cite:	Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296 Bioorg.Med.Chem.Lett., 20, 2010

2X0B

Crystal structure of human angiotensinogen complexed with renin
Descriptor:	ANGIOTENSINOGEN, RENIN
Authors:	Zhou, A, Wei, Z, Yan, Y, Carrell, R.W, Read, R.J.
Deposit date:	2009-12-08
Release date:	2010-10-20
Last modified:	2023-12-20
Method:	X-RAY DIFFRACTION (4.33 Å)
Cite:	A Redox Switch in Angiotensinogen Modulates Angiotensin Release. Nature, 468, 2010

2WJO

human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H-quinazolin-3-yl)-2 -cyclohexyl-ethyl)- amide
Descriptor:	2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM, BETA-SECRETASE 1
Authors:	Mathieu, M, Dupuy, A.S.
Deposit date:	2009-05-28
Release date:	2010-03-02
Last modified:	2024-05-01
Method:	X-RAY DIFFRACTION (2.5 Å)
Cite:	Molecular Shape and Medicinal Chemistry: A Perspective. J.Med.Chem., 53, 2010

2WF4

Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide
Descriptor:	BETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
Authors:	Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2009-04-02
Release date:	2009-05-12
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics. Bioorg.Med.Chem.Lett., 19, 2009

2WF3

Human BACE-1 in complex with 6-(ethylamino)-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-1, 3,4,5-tetrahydro-2,1-benzothiazepine-8-carboxamide 2,2-dioxide
Descriptor:	BETA-SECRETASE 1, GLYCEROL, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
Authors:	Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2009-04-02
Release date:	2009-05-19
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (2.08 Å)
Cite:	Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009

2WF2

Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide
Descriptor:	BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
Authors:	Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2009-04-02
Release date:	2009-05-19
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009

2WF1

Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide
Descriptor:	BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
Authors:	Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2009-04-02
Release date:	2009-05-19
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009

2WF0

Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide
Descriptor:	BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
Authors:	Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G.
Deposit date:	2009-04-02
Release date:	2009-05-19
Last modified:	2019-05-15
Method:	X-RAY DIFFRACTION (1.6 Å)
Cite:	Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009

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Total results:	1562
Displayed results:	25
Sorted by:	PDBID descending
Query:	PF00026