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5M0L
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BU of 5m0l by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-05
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.465 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M0U
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BU of 5m0u by Molmil
Apostructure structure of cAMP-dependent Protein Kinase (PKA) from CHO cells with a peptidic inhibitor fragment
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-05
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.667 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA)
To Be Published
5M0B
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BU of 5m0b by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE, ...
Authors:Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2016-10-04
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To Be Published
5M71
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BU of 5m71 by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with an (R)-methyl substitued Fasudil-derivative.
Descriptor: 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline, METHANOL, 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 (1.488 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with differently methylated Fasudil-derived ligands
To be Published
5M6V
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BU of 5m6v by Molmil
Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative
Descriptor: (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor 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 (1.418 Å)
Cite:Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives
To be Published
5M6Y
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BU of 5m6y by Molmil
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
4R02
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BU of 4r02 by Molmil
yCP in complex with BSc4999 (alpha-Keto Phenylamide)
Descriptor: MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide, Probable proteasome subunit alpha type-7, ...
Authors:Voss, C, Scholz, C, Knorr, S, Beck, P, Stein, M, Zall, A, Kuckelkorn, U, Kloetzel, P.-M, Groll, M, Hamacher, K, Schmidt, B.
Deposit date:2014-07-29
Release date:2014-08-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:alpha-Keto Phenylamides as P1'-Extended Proteasome Inhibitors.
Chemmedchem, 9, 2014
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:2019-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
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:2019-07-24
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
4NO9
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BU of 4no9 by Molmil
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
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:2024-03-13
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
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:2024-03-13
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
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:2023-09-20
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
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:2024-03-13
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
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:2023-09-20
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
6SQC
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BU of 6sqc by Molmil
Crystal structure of complex between nuclear coactivator binding domain of CBP and [1040-1086]ACTR containing alpha-methylated Leu1055 and Leu1076
Descriptor: 1,2-ETHANEDIOL, Maltose/maltodextrin-binding periplasmic protein,CREB-binding protein, Nuclear receptor coactivator 3, ...
Authors:Bauer, V, Schmidtgall, B, Gogl, G, Dolenc, j, Osz, J, Kostmann, C, Mitschler, A, Cousido-Siah, A, Rochel, N, Trave, G, Kieffer, B, Torbeev, V.
Deposit date:2019-09-03
Release date:2020-09-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Conformational editing of intrinsically disordered protein by alpha-methylation.
Chem Sci, 12, 2020
2HI8
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BU of 2hi8 by Molmil
human formylglycine generating enzyme, C336S mutant, bromide co-crystallization
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, CALCIUM ION, ...
Authors:Rudolph, M.G, Roeser, D.
Deposit date:2006-06-29
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Probing the oxygen-binding site of the human formylglycine-generating enzyme using halide ions.
Acta Crystallogr.,Sect.D, 63, 2007
2HIB
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BU of 2hib by Molmil
human formylglycine generating enzyme, C336S mutant, iodide co-crystallization
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ...
Authors:Rudolph, M.G, Roeser, D.
Deposit date:2006-06-29
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Probing the oxygen-binding site of the human formylglycine-generating enzyme using halide ions.
Acta Crystallogr.,Sect.D, 63, 2007
6U57
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BU of 6u57 by Molmil
KDO8PS Structure Determined at the EuXFEL using Segmented Flow Injection
Descriptor: 2-dehydro-3-deoxyphosphooctonate aldolase
Authors:Botha, S, Ros, A.
Deposit date:2019-08-27
Release date:2020-09-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Segmented flow generator for serial crystallography at the European X-ray free electron laser.
Nat Commun, 11, 2020
1FD9
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BU of 1fd9 by Molmil
CRYSTAL STRUCTURE OF THE MACROPHAGE INFECTIVITY POTENTIATOR PROTEIN (MIP) A MAJOR VIRULENCE FACTOR FROM LEGIONELLA PNEUMOPHILA
Descriptor: PROTEIN (MACROPHAGE INFECTIVITY POTENTIATOR PROTEIN), ZINC ION
Authors:Riboldi-Tunnicliffe, A, Jessen, S, Konig, B, Rahfeld, J, Hacker, J, Fischer, G, Hilgenfeld, R.
Deposit date:2000-07-20
Release date:2001-07-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Crystal structure of Mip, a prolylisomerase from Legionella pneumophila
Nat.Struct.Biol., 8, 2001
1JEA
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BU of 1jea by Molmil
ALTERED TOPOLOGY AND FLEXIBILITY IN ENGINEERED SUBTILISIN
Descriptor: CALCIUM ION, SUBTILISIN, SULFATE ION
Authors:Bott, R.
Deposit date:1997-05-20
Release date:1997-11-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Engineered Bacillus lentus subtilisins having altered flexibility.
J.Mol.Biol., 292, 1999
6Y2O
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BU of 6y2o by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24)
Descriptor: 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-02-17
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6YNT
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BU of 6ynt by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ...
Authors:Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G.
Deposit date:2020-04-14
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
6Y8C
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BU of 6y8c by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ...
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-03-04
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A crystallographic study of cAMP-dependent protein kinase A in complex with different Fasudil-derivatives
To Be Published
6YNR
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BU of 6ynr by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, ...
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-04-14
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 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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