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1SGZ
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BU of 1sgz by Molmil
Crystal Structure of Unbound Beta-Secretase Catalytic Domain.
Descriptor: Beta-secretase
Authors:Hong, L, Tang, J.
Deposit date:2004-02-24
Release date:2004-05-04
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Flap Position of Free Memapsin 2 (beta-Secretase), a Model for Flap Opening in Aspartic Protease Catalysis
Biochemistry, 43, 2004
1SME
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BU of 1sme by Molmil
PLASMEPSIN II, A HEMOGLOBIN-DEGRADING ENZYME FROM PLASMODIUM FALCIPARUM, IN COMPLEX WITH PEPSTATIN A
Descriptor: PLASMEPSIN II, Pepstatin
Authors:Silva, A.M, Lee, A.Y, Gulnik, S.V, Goldberg, D.E, Erickson, J.W.
Deposit date:1996-06-11
Release date:1997-01-11
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum.
Proc.Natl.Acad.Sci.USA, 93, 1996
1TQF
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BU of 1tqf by Molmil
Crystal structure of human Beta secretase complexed with inhibitor
Descriptor: 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1
Authors:Munshi, S, Chen, Z, Kuo, L.
Deposit date:2004-06-17
Release date:2004-11-09
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases.
J.Med.Chem., 47, 2004
2G94
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BU of 2g94 by Molmil
Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.
Descriptor: Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
Authors:Hong, L, Ghosh, A, Tang, J.
Deposit date:2006-03-05
Release date:2006-04-25
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
2G1O
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BU of 2g1o by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE, Renin
Authors:Holsworth, D.D, Zhanga, E.
Deposit date:2006-02-14
Release date:2006-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G26
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G27
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Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2FS4
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BU of 2fs4 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring
Descriptor: (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin
Authors:Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S.
Deposit date:2006-01-20
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G1S
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BU of 2g1s by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
Descriptor: (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-14
Release date:2006-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G24
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BU of 2g24 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G20
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BU of 2g20 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
Descriptor: N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ketopiperazine-based renin inhibitors: optimization of the
Bioorg.Med.Chem.Lett., 16, 2006
2G22
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BU of 2g22 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G1N
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BU of 2g1n by Molmil
Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin
Authors:Holsworth, D.D.
Deposit date:2006-02-14
Release date:2006-06-13
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
BIOORG.MED.CHEM.LETT., 16, 2006
2G21
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BU of 2g21 by Molmil
Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Descriptor: 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, Renin
Authors:Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P.
Deposit date:2006-02-15
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
4ZEA
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BU of 4zea by Molmil
Endothiapepsin in complex with fragment B91
Descriptor: 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ...
Authors:Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U.
Deposit date:2015-04-20
Release date:2016-05-04
Last modified:2016-05-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
4ZPE
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BU of 4zpe by Molmil
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPF
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BU of 4zpf by Molmil
BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPG
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BU of 4zpg by Molmil
BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Descriptor: (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one, Beta-secretase 1
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
1APV
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BU of 1apv by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: DIFLUOROSTATINE-AND DIFLUOROSTATONE-CONTAINING PEPTIDES
Descriptor: DIMETHYLFORMAMIDE, INHIBITOR ISOVALERYL (IVA)-VAL-VAL-HYDRATED DIFLUOROSTATONE-N-METHYLAMINE, PENICILLOPEPSIN, ...
Authors:Sielecki, A.R, James, M.N.G.
Deposit date:1991-12-16
Release date:1994-01-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of transition state mimics bound to penicillopepsin: difluorostatine- and difluorostatone-containing peptides.
Biochemistry, 31, 1992
1B5F
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BU of 1b5f by Molmil
NATIVE CARDOSIN A FROM CYNARA CARDUNCULUS L.
Descriptor: PROTEIN (CARDOSIN A), alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Frazao, C, Bento, I, Carrondo, M.A.
Deposit date:1999-01-06
Release date:1999-01-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal structure of cardosin A, a glycosylated and Arg-Gly-Asp-containing aspartic proteinase from the flowers of Cynara cardunculus L.
J.Biol.Chem., 274, 1999
1BIM
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BU of 1bim by Molmil
CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS
Descriptor: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide, Renin
Authors:Tong, L.
Deposit date:1995-09-27
Release date:1996-01-29
Last modified:2022-03-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystallographic studies on the binding modes of P2-P3 butanediamide renin inhibitors.
J.Biol.Chem., 270, 1995
1BIL
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BU of 1bil by Molmil
CRYSTALLOGRAPHIC STUDIES ON THE BINDING MODES OF P2-P3 BUTANEDIAMIDE RENIN INHIBITORS
Descriptor: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide, Renin
Authors:Tong, L.
Deposit date:1995-09-27
Release date:1996-01-29
Last modified:2022-03-09
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystallographic studies on the binding modes of P2-P3 butanediamide renin inhibitors.
J.Biol.Chem., 270, 1995
1PFZ
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BU of 1pfz by Molmil
PROPLASMEPSIN II FROM PLASMODIUM FALCIPARUM
Descriptor: GLYCEROL, PROPLASMEPSIN II
Authors:Bernstein, N.K, Cherney, M.M, Loetscher, H, Ridley, R.G, James, M.N.G.
Deposit date:1998-07-07
Release date:1999-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure of the novel aspartic proteinase zymogen proplasmepsin II from plasmodium falciparum.
Nat.Struct.Biol., 6, 1999
1APW
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BU of 1apw by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: DIFLUOROSTATINE-AND DIFLUOROSTATONE-CONTAINING PEPTIDES
Descriptor: DIMETHYLFORMAMIDE, INHIBITOR ISOVALERYL (IVA)-VAL-VAL-DIFLUOROSTATINE-N-METHYLAMINE, PENICILLOPEPSIN, ...
Authors:Sielecki, A.R, James, M.N.G.
Deposit date:1991-12-16
Release date:1994-01-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of transition state mimics bound to penicillopepsin: difluorostatine- and difluorostatone-containing peptides.
Biochemistry, 31, 1992
1APU
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BU of 1apu by Molmil
Crystallographic analysis of a pepstatin analogue binding to the aspartyl proteinase penicillopepsin at 1.8 angstroms resolution
Descriptor: PEPSTATIN ANALOGUE ISOVALERYL-VAL-VAL-STA-O-ET, PROTEIN (PENICILLOPEPSIN), alpha-D-mannopyranose
Authors:Sielecki, A.R, James, M.N.G.
Deposit date:1991-12-16
Release date:1994-01-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic Analysis of Transition State Mimics Bound to Penicillopepsin: Difluorostatine-and Difluorostatone-Containing Peptides
Biochemistry, 31, 1992

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