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PDB: 1641 results
5N3Q
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BU of 5n3q by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 3-aminobenzamide, DIMETHYL SULFOXIDE, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
3FLF
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BU of 3flf by Molmil
Thermolysin inhibition
Descriptor: CALCIUM ION, GLYCEROL, N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine, ...
Authors:Englert, L, Biela, A, Heine, A, Klebe, G.
Deposit date:2008-12-18
Release date:2010-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
5N1H
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BU of 5n1h by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate
Descriptor: (4-methoxycarbonylphenyl)methylazanium, (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-06
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N3H
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BU of 5n3h by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule pyridine-3-carboxamide
Descriptor: DIMETHYL SULFOXIDE, NICOTINAMIDE, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
3FXP
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BU of 3fxp by Molmil
Thermolysin inhibition
Descriptor: CALCIUM ION, D-glucose, N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine, ...
Authors:Englert, L, Heine, A, Klebe, G.
Deposit date:2009-01-21
Release date:2010-02-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Thermolysin in complex with triazolic inhibitor
To be Published
5JT7
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BU of 5jt7 by Molmil
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 1-(2-((2-morpholinoethyl)amino)-1H-benzo[d]imidazol-6-yl)guanidine
Descriptor: GLYCEROL, N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine, Queuine tRNA-ribosyltransferase, ...
Authors:Ehrmann, F.R, Heine, A, Klebe, G.
Deposit date:2016-05-09
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Benzimidazole-based Inhibitors as a Novel Scaffold to Inhibit Z.mobilis TGT and Study Protein Flexibility and the Contributions of Active Site Residues to Binding Affinity of lin-Benzopurines.
To be Published
3FV4
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BU of 3fv4 by Molmil
Thermolysin inhibition
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Englert, L, Biela, A, Heine, A, Klebe, G.
Deposit date:2009-01-15
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S1'-pocket of thermolysin.
Biochim.Biophys.Acta, 1800, 2010
3FVP
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BU of 3fvp by Molmil
Thermolysin inhibition
Descriptor: CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Englert, L, Biela, A, Heine, A, Klebe, G.
Deposit date:2009-01-16
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Thermolysin inhibition
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
3EIM
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BU of 3eim by Molmil
Metal exchange in Thermolysin
Descriptor: CALCIUM ION, COPPER (I) ION, GLYCEROL, ...
Authors:Englert, L, Heine, A, Klebe, G.
Deposit date:2008-09-16
Release date:2009-10-06
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Metal exchange in Thermolysin
To be Published
2POT
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BU of 2pot by Molmil
tRNA guanine transglycosylase (TGT) E235Q mutant in complex with guanine
Descriptor: GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2007-04-27
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies.
J.Mol.Biol., 374, 2007
5N1F
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BU of 5n1f by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-quinolin-5-ylpyridine-3-carboxamide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, ~{N}-quinolin-5-ylpyridine-3-carboxamide
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-06
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N3R
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BU of 5n3r by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID, DIMETHYL SULFOXIDE, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
3FXS
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BU of 3fxs by Molmil
Metal exchange in thermolysin
Descriptor: CALCIUM ION, GLYCEROL, RUTHENIUM ION, ...
Authors:Englert, L, Heine, A, Klebe, G.
Deposit date:2009-01-21
Release date:2010-02-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Metal exchange in thermolysin
To be Published
5N3L
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BU of 5n3l by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Noradrenaline, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N1G
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BU of 5n1g by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-06
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N3G
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BU of 5n3g by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{R})-1,4-oxazepan-6-ol, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N3I
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BU of 5n3i by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule methyl (2S)-2-amino-3-phenylpropanoate
Descriptor: DIMETHYL SULFOXIDE, [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N36
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BU of 5n36 by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1H-isoindol-3-amine, cAMP dependent protein kinase inhibitor alpha-like protein, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
5N3D
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BU of 5n3d by Molmil
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium, cAMP-dependent protein kinase catalytic subunit alpha, ...
Authors:Siefker, C, Heine, A, Klebe, G.
Deposit date:2017-02-08
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
2PWU
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BU of 2pwu by Molmil
tRNA guanine transglycosylase in complex with guanine
Descriptor: GLYCEROL, GUANINE, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Heine, A, Reuter, K, Klebe, G.
Deposit date:2007-05-13
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies.
J.Mol.Biol., 374, 2007
2PWV
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BU of 2pwv by Molmil
tRNA guanine transglycosylase E235Q mutant in complex with preQ0
Descriptor: 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Stengl, B, Heine, A, Reuter, K, Klebe, G.
Deposit date:2007-05-13
Release date:2007-10-30
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies.
J.Mol.Biol., 374, 2007
3DT0
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BU of 3dt0 by Molmil
Understanding Thrombin Inhibition
Descriptor: Hirudin variant-1, N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide, SODIUM ION, ...
Authors:Baum, B, Heine, A, Klebe, G.
Deposit date:2008-07-14
Release date:2009-06-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Understanding Thrombin Inhibition
To be Published
2Z1X
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BU of 2z1x by Molmil
tRNA guanine transglycosylase E235Q mutant in complex with preQ1
Descriptor: 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Tidten, N, Stengl, B, Heine, A, Garcia, G.A, Klebe, G, Reuter, K.
Deposit date:2007-05-16
Release date:2007-11-06
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Glutamate versus Glutamine Exchange Swaps Substrate Selectivity in tRNA-Guanine Transglycosylase: Insight into the Regulation of Substrate Selectivity by Kinetic and Crystallographic Studies
J.Mol.Biol., 374, 2007
3CKT
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BU of 3ckt by Molmil
HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group)
Descriptor: (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease
Authors:Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
Deposit date:2008-03-17
Release date:2009-03-24
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011

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