4NO9
 
 | | yCP in complex with Z-Leu-Leu-Leu-epoxyketone | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide, N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NNW
 | | yCP in complex with Z-Leu-Leu-Leu-ketoaldehyde | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6TVU
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | Env polyprotein (Fragment), Transmembrane protein gp41 | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C, Koksch, B. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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6TVW
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal, ASN-ASN-TYR-THR-SER-LEU-ILE-HIS-SER-LEU-ILE-GLU-GLU, Envelope glycoprotein, ... | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C, Koksch, B. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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6TVQ
 | | Structure of native gp41 derived peptide fusion inhibitor | | Descriptor: | Env polyprotein (Fragment), Envelope glycoprotein gp160 | | Authors: | Huhmann, S, Nyakatura, E.K, Rohrhofer, A, Schmidt, B, Eichler, J, Moschner, J, Roth, C. | | Deposit date: | 2020-01-10 | | Release date: | 2021-01-27 | | Last modified: | 2023-07-19 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Systematic Evaluation of Fluorination as Modification for Peptide-Based Fusion Inhibitors against HIV-1 Infection.
Chembiochem, 22, 2021
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6YQJ
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNC
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YQI
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-17 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6YNB
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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6Y0B
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-02-07 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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6Y05
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-02-06 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7AXV
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | | Descriptor: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-11-10 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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7AXT
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7AXW
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6F14
 | | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2017-11-21 | | Release date: | 2018-12-12 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
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5LCP
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5LCT
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5M0U
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5M6Y
 | | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2016-10-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.367 Å) | | Cite: | Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
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5M75
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5M0C
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5M0L
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5M71
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