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5J25
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BU of 5j25 by Molmil
Endothiapepsin in complex with fragment 158
Descriptor: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide, ACETATE ION, Endothiapepsin, ...
Authors:Krimmer, S.G, Heine, A, Klebe, G.
Deposit date:2016-03-29
Release date:2017-04-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5LWS
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BU of 5lws by Molmil
Endothiapepsin in complex with fragment 177 and a derivative thereof
Descriptor: 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWR
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Endothiapepsin in complex with a derivative of fragment 177
Descriptor: 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ...
Authors:Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.249 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWU
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BU of 5lwu by Molmil
Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177
Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.109 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LWT
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BU of 5lwt by Molmil
Endothiapepsin in complex with a methoxylated derivative of fragment 177
Descriptor: 4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-09-19
Release date:2017-08-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.069 Å)
Cite:A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
1IBQ
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BU of 1ibq by Molmil
ASPERGILLOPEPSIN FROM ASPERGILLUS PHOENICIS
Descriptor: ASPERGILLOPEPSIN, ZINC ION, alpha-D-mannopyranose
Authors:Cho, S.W, Shin, W.
Deposit date:2001-03-28
Release date:2001-07-04
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure of aspergillopepsin I from Aspergillus phoenicis: variations of the S1'-S2 subsite in aspartic proteinases.
Acta Crystallogr.,Sect.D, 57, 2001
1J71
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BU of 1j71 by Molmil
Structure of the extracellular aspartic proteinase from Candida tropicalis yeast.
Descriptor: Aspartic proteinase, ETHANOL, Tetrapeptide Thr-Ile-Thr-Ser
Authors:Symersky, J, Monod, M, Foundling, S.I.
Deposit date:2001-05-15
Release date:2001-05-23
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structure of the extracellular aspartic proteinase from Candida tropicalis yeast.
Biochemistry, 36, 1997
5YGY
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BU of 5ygy by Molmil
Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K.
Deposit date:2017-09-27
Release date:2018-05-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain
J. Med. Chem., 61, 2018
5YIA
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BU of 5yia by Molmil
Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIE
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BU of 5yie by Molmil
Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIC
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BU of 5yic by Molmil
Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
1APT
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BU of 1apt by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF A PEPSTATIN ANALOGUE BINDING TO THE ASPARTYL PROTEINASE PENICILLOPEPSIN AT 1.8 ANGSTROMS RESOLUTION
Descriptor: INHIBITOR ISOVALERYL (IVA)-VAL-VAL-LYSTA-O-ET (LYSTA IS A LYSYL SIDE CHAIN ANALOGUE OF STATIN, 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 a Pepstatin Analogue Binding to the Aspartyl Proteinase Penicillopepsin at 1.8 Angstroms Resolution
Peptides: Structure and Function, Proceedings of the of the Eighth American Peptide Symposium, 1, 1983
1IZE
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BU of 1ize by Molmil
Crystal structure of Aspergillus oryzae Aspartic proteinase complexed with pepstatin
Descriptor: Pepstatin, alpha-D-mannopyranose, aspartic proteinase
Authors:Kamitori, S, Ohtaki, A, Ino, H, Takeuchi, M.
Deposit date:2002-10-02
Release date:2003-03-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of Aspergillus oryzae aspartic proteinase and its complex with an inhibitor pepstatin at 1.9A resolution.
J.Mol.Biol., 326, 2003
5YID
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BU of 5yid by Molmil
Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
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
1IZD
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BU of 1izd by Molmil
Crystal structure of Aspergillus oryzae Aspartic Proteinase
Descriptor: Aspartic proteinase, alpha-D-mannopyranose
Authors:Kamitori, S, Ohtaki, A, Ino, H, Takeuchi, M.
Deposit date:2002-10-02
Release date:2003-03-04
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structures of Aspergillus oryzae Aspartic Proteinase and its Complex with an Inhibitor Pepstatin at 1.9 A Resolution
J.Mol.Biol., 326, 2003
1BBS
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BU of 1bbs by Molmil
X-RAY ANALYSES OF PEPTIDE INHIBITOR COMPLEXES DEFINE THE STRUCTURAL BASIS OF SPECIFICITY FOR HUMAN AND MOUSE RENINS
Descriptor: RENIN
Authors:Dhanaraj, V, Blundell, T.L.
Deposit date:1992-05-21
Release date:1994-01-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray analyses of peptide-inhibitor complexes define the structural basis of specificity for human and mouse renins.
Nature, 357, 1992
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
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
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
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
1BXO
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BU of 1bxo by Molmil
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE
Descriptor: GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ...
Authors:Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G.
Deposit date:1998-10-07
Release date:1998-10-14
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
1HRN
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BU of 1hrn by Molmil
HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS
Descriptor: (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, RENIN
Authors:Tong, L, Anderson, P.C.
Deposit date:1995-03-31
Release date:1995-06-03
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors.
J.Mol.Biol., 250, 1995
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
1AM5
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BU of 1am5 by Molmil
THE CRYSTAL STRUCTURE AND PROPOSED AMINO ACID SEQUENCE OF A PEPSIN FROM ATLANTIC COD (GADUS MORHUA)
Descriptor: PEPSIN
Authors:Karlsen, S, Hough, E, Olsen, R.L.
Deposit date:1997-06-23
Release date:1997-12-24
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structure and proposed amino-acid sequence of a pepsin from atlantic cod (Gadus morhua).
Acta Crystallogr.,Sect.D, 54, 1998

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