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6F14
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BU of 6f14 by Molmil
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
Last modified:2024-10-16
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
1E2S
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BU of 1e2s by Molmil
Crystal structure of an Arylsulfatase A mutant C69A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION, ...
Authors:von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I.
Deposit date:2000-05-24
Release date:2000-12-06
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
1E3C
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BU of 1e3c by Molmil
Crystal structure of an Arylsulfatase A mutant C69S soaked in synthetic substrate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION
Authors:von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I.
Deposit date:2000-06-13
Release date:2001-03-05
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
6YNA
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BU of 6yna by Molmil
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:2024-11-06
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
6YQK
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BU of 6yqk by Molmil
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:2024-10-16
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
1E1Z
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BU of 1e1z by Molmil
Crystal structure of an Arylsulfatase A mutant C69S
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION
Authors:von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I.
Deposit date:2000-05-12
Release date:2001-05-10
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of an enzyme-substrate complex provides insight into the interaction between human arylsulfatase A and its substrates during catalysis.
J. Mol. Biol., 305, 2001
6YNB
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BU of 6ynb by Molmil
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:2024-11-06
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
6Y0B
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BU of 6y0b by Molmil
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:2024-10-09
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
6Y05
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BU of 6y05 by Molmil
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:2024-11-20
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
1E33
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BU of 1e33 by Molmil
Crystal structure of an Arylsulfatase A mutant P426L
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Arylsulfatase A, MAGNESIUM ION
Authors:von Buelow, R, Schmidt, B, Dierks, T, von Figura, K, Uson, I.
Deposit date:2000-06-06
Release date:2001-05-25
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Defective oligomerization of arylsulfatase a as a cause of its instability in lysosomes and metachromatic leukodystrophy.
J. Biol. Chem., 277, 2002
6YQJ
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BU of 6yqj by Molmil
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:2024-10-16
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
6YNC
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BU of 6ync by Molmil
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:2024-10-09
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
6YQI
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BU of 6yqi by Molmil
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:2024-10-09
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
6TVU
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BU of 6tvu by Molmil
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
6TVW
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BU of 6tvw by Molmil
Structure of native gp41 derived peptide fusion inhibitor
Descriptor: Envelope glycoprotein, Transmembrane protein gp41,Envelope glycoprotein gp160
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:2024-07-10
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
6TVQ
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BU of 6tvq by Molmil
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:2024-11-06
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
3OKJ
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BU of 3okj by Molmil
Alpha-keto-aldehyde binding mechanism reveals a novel lead structure motif for proteasome inhibition
Descriptor: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide, Proteasome component C1, Proteasome component C11, ...
Authors:Groll, M, Poynor, M, Gallastegui, P, Stein, M, Schmidt, B, Kloetzel, P.M, Huber, R.
Deposit date:2010-08-25
Release date:2011-06-08
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Elucidation of the alpha-keto-aldehyde binding mechanism: a lead structure motif for proteasome inhibition
Angew.Chem.Int.Ed.Engl., 50, 2011
1HDH
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BU of 1hdh by Molmil
Arylsulfatase from Pseudomonas aeruginosa
Descriptor: Arylsulfatase, CALCIUM ION, SULFATE ION
Authors:Boltes, I, Czapinska, H, Kahnert, A, von Buelow, R, Dirks, T, Schmidt, B, von Figura, K, Kertesz, M.A, Uson, I.
Deposit date:2000-11-16
Release date:2001-11-15
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:1.3 A Structure of Arylsulfatase from Pseudomonas Aeruginosa Establishes the Catalytic Mechanism of Sulfate Ester Cleavage in the Sulfatase Family.
Structure, 9, 2001
1GQB
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BU of 1gqb by Molmil
HUMAN MIR-RECEPTOR, REPEAT 11
Descriptor: BROMIDE ION, CATION-INDEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR
Authors:Von Buelow, R, Dauter, M, Dauter, Z, Rajashankar, K.R, Grimme, S, Schmidt, B, Von Figura, K, Uson, I.
Deposit date:2001-11-22
Release date:2002-12-05
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
1E6F
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BU of 1e6f by Molmil
Human MIR-receptor, repeat 11
Descriptor: CATION-INDEPENDENT MANNOSE-6-PHOSPHATE RECEPTOR
Authors:Von Buelow, R, Rajashankar, K.R, Dauter, M, Dauter, Z, Grimme, S, Schmidt, B, Von Figura, K, Uson, I.
Deposit date:2000-08-15
Release date:2001-08-09
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
4NNW
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BU of 4nnw by Molmil
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:2024-10-30
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
4NO6
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BU of 4no6 by Molmil
yCP in complex with Z-Leu-Leu-Leu-vinylsulfone
Descriptor: MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-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:2024-11-06
Method:X-RAY DIFFRACTION (3 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
4NO1
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BU of 4no1 by Molmil
yCP in complex with Z-Leu-Leu-Leu-B(OH)2
Descriptor: MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-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:2024-11-20
Method:X-RAY DIFFRACTION (2.5 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
4NNN
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BU of 4nnn by Molmil
yCP in complex with MG132
Descriptor: MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-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:2013-11-18
Release date:2014-02-12
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.5 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
4NO8
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BU of 4no8 by Molmil
yCP in complex with Z-Leu-Leu-Leu-ketoamide
Descriptor: MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-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:2024-10-16
Method:X-RAY DIFFRACTION (2.7 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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