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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
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
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
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
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
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
7AXV
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BU of 7axv by Molmil
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
7AXW
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BU of 7axw by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24)
Descriptor: ISOQUINOLIN-1-AMINE, 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 (1.69 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
7AXT
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BU of 7axt by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24)
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, isoquinoline-5-carboxylic acid
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 (1.86 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:2023-12-06
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:2023-12-13
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
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:2023-12-06
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
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:2023-12-06
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
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:2019-07-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Locating the Anomalous Scatterer Substructures in Halide and Sulfur Phasing
Acta Crystallogr.,Sect.D, 59, 2003
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
7BET
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BU of 7bet by Molmil
Structure of Ribonucleotide reductase R2 from Escherichia coli collected by femtosecond serial crystallography on a COC membrane
Descriptor: FE (III) ION, Ribonucleoside-diphosphate reductase 1 subunit beta
Authors:Aurelius, O, John, J, Martiel, I, Marsh, M, Vera, L, Huang, C.Y, Olieric, V, Leonarski, P, Nass, K, Padeste, C, Karpik, A, Hogbom, M, Wang, M, Pedrini, B.
Deposit date:2020-12-24
Release date:2022-01-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Commissioning results from the SwissMX instrument for fixed target macromolecular crystallography at SwissFEL
To Be Published
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
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
6Y2U
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BU of 6y2u by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24)
Descriptor: 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha
Authors:Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G.
Deposit date:2020-02-17
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6Y89
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BU of 6y89 by Molmil
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24)
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ...
Authors:Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G.
Deposit date:2020-03-04
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published
6YOU
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BU of 6you by Molmil
Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked)
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, pyrido[3,2-d]pyrimidin-4-amine
Authors:Oebbeke, M, Heine, A, Klebe, G.
Deposit date:2020-04-15
Release date:2021-04-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment based drug design - Small chemical changes of fragments effecting big changes in binding
To Be Published

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