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PDB: 1641 results

6YHG
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BU of 6yhg by Molmil
Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
Descriptor: 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ...
Authors:Sandner, A, Heine, A, Klebe, G, Collins, C.
Deposit date:2020-03-29
Release date:2021-04-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
To be published
6YHJ
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BU of 6yhj by Molmil
Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)
Descriptor: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Sandner, A, Heine, A, Klebe, G, Collins, C.
Deposit date:2020-03-30
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)
To be published
6YMS
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BU of 6yms by Molmil
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
Descriptor: (2~{S})-4-methyl-2-[2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]ethanoylamino]pentanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ...
Authors:Kljajic, M, Heine, A, Klebe, G.
Deposit date:2020-04-09
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
To Be Published
6YN3
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BU of 6yn3 by Molmil
Thrombin in complex with 4-hydroxybenzamide (j89)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-HYDROXYBENZAMIDE, DIMETHYL SULFOXIDE, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N.
Deposit date:2020-04-10
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Thrombin in complex with 4-hydroxybenzamide (j89)
To be published
6YMP
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BU of 6ymp by Molmil
Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N.
Deposit date:2020-04-09
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
To be published
6YMR
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BU of 6ymr by Molmil
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
Descriptor: (((R)-1-(((benzyloxy)carbonyl)amino)-2-phenylethyl)oxidophosphoryl)glycyl-L-leucinate, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Kljajic, M, Heine, A, Klebe, G.
Deposit date:2020-04-09
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
To Be Published
6YI6
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BU of 6yi6 by Molmil
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
Descriptor: (2~{S})-2-[[(2~{S})-4-methyl-2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]pentanoyl]amino]propanoic acid, CALCIUM ION, CESIUM ION, ...
Authors:Kljajic, M, Heine, A, Klebe, G.
Deposit date:2020-04-01
Release date:2021-04-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
To Be Published
6YQV
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BU of 6yqv by Molmil
Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloranylthiophene-2-sulfonamide, DIMETHYL SULFOXIDE, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N.
Deposit date:2020-04-18
Release date:2021-04-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
To be published
3MS3
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BU of 3ms3 by Molmil
Crystal structure of Thermolysin in complex with Aniline
Descriptor: ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-04-29
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3MSA
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BU of 3msa by Molmil
Crystal structure of Thermolysin in complex with 3-Bromophenol
Descriptor: 3-bromophenol, CALCIUM ION, GLYCEROL, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-04-29
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
1Z8A
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BU of 1z8a by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
Descriptor: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
1Z89
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BU of 1z89 by Molmil
Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor
Descriptor: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase
Authors:Steuber, H, Zentgraf, M, Podjarny, A, Heine, A, Klebe, G.
Deposit date:2005-03-30
Release date:2006-03-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group.
J.Mol.Biol., 356, 2006
1Z9Y
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BU of 1z9y by Molmil
carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID, Carbonic anhydrase II, ...
Authors:Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
Deposit date:2005-04-05
Release date:2006-05-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:carbonic anhydrase II in complex with furosemide as sulfonamide inhibitor
To be Published
3MSF
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BU of 3msf by Molmil
Crystal structure of Thermolysin in complex with Urea
Descriptor: CALCIUM ION, GLYCEROL, Thermolysin, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-04-29
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
1ZH9
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BU of 1zh9 by Molmil
carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE, Carbonic anhydrase II, ...
Authors:Honndorf, V.S, Heine, A, Klebe, G, Supuran, C.T.
Deposit date:2005-04-23
Release date:2006-05-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:carbonic anhydrase II in complex with N-4-Methyl-1-piperazinyl-N'-(p-sulfonamide)phenylthiourea as sulfonamide inhibitor
To be Published
6ZFK
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BU of 6zfk by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6ZFJ
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BU of 6zfj by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1H-isoindol-3-amine, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-06-17
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
6YZA
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BU of 6yza by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-05-06
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
1YP9
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BU of 1yp9 by Molmil
Trypsin Inhibitor Complex
Descriptor: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
Authors:Fokkens, J, Obst-Sander, U, Heine, A, Diederich, F, Klebe, G.
Deposit date:2005-01-31
Release date:2006-01-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates
Angew.Chem.Int.Ed.Engl., 45, 2006
3NN7
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BU of 3nn7 by Molmil
Crystal structure of Thermolysin in complex with 2-bromoacetate
Descriptor: CALCIUM ION, Thermolysin, ZINC ION, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-06-23
Release date:2011-05-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3N21
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BU of 3n21 by Molmil
Crystal structure of Thermolysin in complex with S-1,2-Propandiol
Descriptor: CALCIUM ION, S-1,2-PROPANEDIOL, Thermolysin, ...
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-05-17
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
3N9W
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BU of 3n9w by Molmil
Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol
Descriptor: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL
Authors:Behnen, J, Heine, A, Klebe, G.
Deposit date:2010-05-31
Release date:2011-05-25
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Experimental and computational active site mapping as a starting point to fragment-based lead discovery.
Chemmedchem, 7, 2012
1Y3V
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BU of 1y3v by Molmil
Trypsin Inhibitor Complex
Descriptor: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ...
Authors:Fokkens, J, Klebe, G.
Deposit date:2004-11-26
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
1Y3X
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BU of 1y3x by Molmil
TRYPSIN INHIBITOR COMPLEX
Descriptor: (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, CALCIUM ION, Trypsinogen, ...
Authors:Fokkens, J, Klebe, G.
Deposit date:2004-11-26
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006
1Y3Y
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BU of 1y3y by Molmil
TRYPSIN INHIBITOR COMPLEX
Descriptor: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ...
Authors:Fokkens, J, Klebe, G.
Deposit date:2004-11-26
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates.
Angew.Chem.Int.Ed.Engl., 45, 2006

221051

數據於2024-06-12公開中

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