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5MJT
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BU of 5mjt by Molmil
Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Hirudin variant-2, ...
Authors:Marca, A, Sandner, A, Heine, A, Klebe, G.
Deposit date:2016-12-01
Release date:2017-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
to be published
5MNB
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BU of 5mnb by Molmil
Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K)
Descriptor: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.939 Å)
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MOP
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BU of 5mop by Molmil
Joint X-ray/neutron structure of cationic trypsin in its apo form
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-14
Release date:2018-01-17
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (0.99 Å), X-RAY DIFFRACTION
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNC
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BU of 5mnc by Molmil
Cationic trypsin in complex with aniline (deuterated sample at 100 K)
Descriptor: ANILINE, CALCIUM ION, Cationic trypsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.916 Å)
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MNF
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BU of 5mnf by Molmil
Cationic trypsin in its apo form (deuterated sample at 295 K)
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MOO
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BU of 5moo by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with aniline
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-14
Release date:2017-05-24
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (1.441 Å), X-RAY DIFFRACTION
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MNA
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BU of 5mna by Molmil
Cationic trypsin in complex with aniline (deuterated sample at 295 K)
Descriptor: ANILINE, CALCIUM ION, Cationic trypsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2017-05-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.441 Å)
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MNG
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BU of 5mng by Molmil
Cationic trypsin in complex with benzamidine (deuterated sample at 100 K)
Descriptor: BENZAMIDINE, CALCIUM ION, Cationic trypsin, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.86 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNZ
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BU of 5mnz by Molmil
Neutron structure of cationic trypsin in its apo form
Descriptor: CALCIUM ION, Cationic trypsin
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-01-17
Last modified:2024-01-17
Method:NEUTRON DIFFRACTION (1.45 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MON
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BU of 5mon by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine
Descriptor: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ...
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-14
Release date:2017-05-24
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MOS
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BU of 5mos by Molmil
Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-14
Release date:2018-02-28
Last modified:2024-05-01
Method:NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNE
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BU of 5mne by Molmil
Cationic trypsin in its apo form (deuterated sample at 100 K)
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.008 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNN
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BU of 5mnn by Molmil
Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K)
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
Authors:Schiebel, J, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.859 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MNX
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BU of 5mnx by Molmil
Neutron structure of cationic trypsin in complex with 2-aminopyridine
Descriptor: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2017-05-24
Last modified:2024-01-17
Method:NEUTRON DIFFRACTION (1.42 Å)
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MO2
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BU of 5mo2 by Molmil
Neutron structure of cationic trypsin in complex with N-amidinopiperidine
Descriptor: CALCIUM ION, Cationic trypsin, SULFATE ION, ...
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-02-28
Last modified:2024-01-17
Method:NEUTRON DIFFRACTION (1.5 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
5MO0
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BU of 5mo0 by Molmil
Neutron structure of cationic trypsin in complex with benzamidine
Descriptor: BENZAMIDINE, CALCIUM ION, Cationic trypsin
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2018-02-28
Last modified:2024-01-17
Method:NEUTRON DIFFRACTION (1.502 Å)
Cite:Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
6RNP
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BU of 6rnp by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,5-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-09
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RIT
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BU of 6rit by Molmil
Human Carbonic Anhydrase II in complex with 2-Fluorobenzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2-fluorobenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-04-25
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.007 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RRI
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BU of 6rri by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-18
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.097 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RH4
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BU of 6rh4 by Molmil
Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-nitrobenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-04-18
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.948 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RJJ
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BU of 6rjj by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3-bis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-04-27
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.056 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RQI
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BU of 6rqi by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-fluorobenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-15
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RKN
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BU of 6rkn by Molmil
Human Carbonic Anhydrase II in complex with a fluorinated Benzenesulfonamide.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-FLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-04-30
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.959 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RL9
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BU of 6rl9 by Molmil
Human Carbonic Anhydrase II in complex with 4-Aminobenzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, MERCURY (II) ION, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SD7
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BU of 6sd7 by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide and its dimer
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide, 2,3,4,5,6-pentafluorobenzenesulfonamide, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-26
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020

221051

数据于2024-06-12公开中

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