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7QB2
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BU of 7qb2 by Molmil
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2021-11-18
公開日2022-11-30
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7QFM
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BU of 7qfm by Molmil
Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2021-12-06
公開日2022-12-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
7Z6U
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BU of 7z6u by Molmil
Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
分子名称: 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2022-03-14
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
8AFR
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BU of 8afr by Molmil
Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide
分子名称: 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2022-07-18
公開日2023-02-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
8R1T
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BU of 8r1t by Molmil
Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide
分子名称: 4-(4-aminophenethyl)benzoic acid, GLYCEROL, Pimtide, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2023-11-02
公開日2024-03-20
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
8R1P
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BU of 8r1p by Molmil
Pim1 in complex with 6-bromobenzo[d]oxazol-2-amine and Pimtide
分子名称: 4-(4-aminostyryl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2023-11-02
公開日2024-03-20
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
8R1N
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BU of 8r1n by Molmil
Pim1 in complex with 4-(4-hydroxyphenethyl)benzoic acid and Pimtide
分子名称: 4-(4-hydroxyphenethyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2023-11-02
公開日2024-03-20
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
8R18
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BU of 8r18 by Molmil
Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide
分子名称: (E)-4-(4-hydroxystyryl)benzoic acid, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2023-11-01
公開日2024-03-20
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
8R10
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BU of 8r10 by Molmil
Pim1 in complex with 4-(4-hydroxystyryl)benzoic acid and Pimtide
分子名称: (Z)-4-(4-hydroxystyryl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1
著者Hochban, P.M.M, Heine, A, Diederich, W.E.
登録日2023-11-01
公開日2024-03-20
最終更新日2024-06-12
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
3WSJ
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BU of 3wsj by Molmil
HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir
分子名称: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, SULFATE ION, ...
著者Kuhnert, M, Steuber, H, Diederich, W.E.
登録日2014-03-14
公開日2014-10-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.404 Å)
主引用文献Structural basis for HTLV-1 protease inhibition by the HIV-1 protease inhibitor indinavir.
J.Med.Chem., 57, 2014
3WZ6
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BU of 3wz6 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (5)
分子名称: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Kuhnert, M, Steuber, H, Diederich, W.E.
登録日2014-09-19
公開日2015-08-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.404 Å)
主引用文献Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
3WZ7
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BU of 3wz7 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (6)
分子名称: DIMETHYL SULFOXIDE, Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
著者Kuhnert, M, Steuber, H, Diederich, W.E.
登録日2014-09-19
公開日2015-08-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
3WZ8
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BU of 3wz8 by Molmil
Endothiapepsin in complex with Gewald reaction-derived inhibitor (8)
分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ...
著者Kuhnert, M, Steuber, H, Diederich, W.E.
登録日2014-09-19
公開日2015-08-05
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
2PWC
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BU of 2pwc by Molmil
HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-11
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2PWR
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BU of 2pwr by Molmil
HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor
分子名称: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ...
著者Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-05-12
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2QNN
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BU of 2qnn by Molmil
HIV-1 protease in complex with a multiple decorated pyrrolidine-based inhibitor
分子名称: 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide, CHLORIDE ION, GLYCEROL, ...
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2QNP
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BU of 2qnp by Molmil
HIV-1 Protease in complex with a iodo decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
2QNQ
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BU of 2qnq by Molmil
HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
5LAC
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BU of 5lac by Molmil
SeMet Labeled Derivative of Cavally Virus 3CL Protease
分子名称: 3Cl Protease, GLYCEROL
著者Kanitz, M, Heine, A, Diederich, W.E.
登録日2016-06-14
公開日2017-07-12
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural basis for catalysis and substrate specificity of a 3C-like cysteine protease from a mosquito mesonivirus.
Virology, 533, 2019
5LAK
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BU of 5lak by Molmil
Ligand-bound structure of Cavally Virus 3CL Protease
分子名称: 3Cl Protease, BEZ-TYR-TYR-ASN-ECC Peptide inhibitor, PENTAETHYLENE GLYCOL, ...
著者Kanitz, M, Heine, A, Diederich, W.E.
登録日2016-06-14
公開日2017-07-12
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献Structural basis for catalysis and substrate specificity of a 3C-like cysteine protease from a mosquito mesonivirus.
Virology, 533, 2019
4YDG
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BU of 4ydg by Molmil
Crystal structure of compound 10 in complex with HTLV-1 Protease
分子名称: HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION
著者Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E.
登録日2015-02-22
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
4YDF
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BU of 4ydf by Molmil
Crystal structure of compound 9 in complex with HTLV-1 Protease
分子名称: HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION
著者Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E.
登録日2015-02-22
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.804 Å)
主引用文献Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
3BGC
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BU of 3bgc by Molmil
HIV-1 protease in complex with a benzyl decorated oligoamine
分子名称: CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease
著者Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-26
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
3BC4
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BU of 3bc4 by Molmil
I84V HIV-1 protease in complex with a pyrrolidine diester
分子名称: 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-12
公開日2008-09-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
3BHE
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BU of 3bhe by Molmil
HIV-1 protease in complex with a three armed pyrrolidine derivative
分子名称: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-11-28
公開日2008-12-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献HIV-1 protease in complex with a three armed pyrrolidine derivative
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