5J25
| 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
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5LWS
| 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
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5LWR
| 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
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5LWU
| 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
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5LWT
| 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
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1IBQ
| 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
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1J71
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5YGY
| 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
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5YIA
| 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
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5YIE
| 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
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5YIC
| 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
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1APT
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1IZE
| 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
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5YID
| 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
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1APW
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1IZD
| 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
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1BBS
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1APV
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1BIM
| 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
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1B5F
| 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
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1BIL
| 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
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1BXO
| 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
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1HRN
| 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
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1APU
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1AM5
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