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6YQK
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BU of 6yqk by Molmil
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked)
Descriptor: 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, 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:2020-04-17
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
6YNC
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BU of 6ync by Molmil
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked)
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide
Authors:Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2020-04-13
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
6YQI
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BU of 6yqi by Molmil
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked)
Descriptor: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
Authors:Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G.
Deposit date:2020-04-17
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses.
Chemmedchem, 16, 2021
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
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
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
6GDC
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BU of 6gdc by Molmil
Human Carbonic Anhydrase II in complex with Benzenesulfonamide
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-04-23
Release date:2019-05-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.079 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6GM9
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BU of 6gm9 by Molmil
Human Carbonic Anhydrase II in complex with 4-Methylbenzenesulfonamide
Descriptor: 4-methylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-05-24
Release date:2019-06-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.089 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6HXD
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BU of 6hxd by Molmil
Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide
Descriptor: 4-butylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-10-17
Release date:2019-10-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.119 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6HQX
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BU of 6hqx by Molmil
Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-09-25
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.097 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6I2F
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BU of 6i2f by Molmil
Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide
Descriptor: 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-11-01
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.198 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6HR3
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BU of 6hr3 by Molmil
Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide
Descriptor: 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-09-26
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6I1U
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BU of 6i1u by Molmil
Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide
Descriptor: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-10-30
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6I0W
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BU of 6i0w by Molmil
Human Carbonic Anhydrase II in complex with 4-Methoxybenzenesulfonamide
Descriptor: 4-methoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2018-10-26
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6ROB
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BU of 6rob by Molmil
Human Carbonic Anhydrase II in complex with 4-cyanobenzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-cyanobenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-10
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.929 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RRG
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BU of 6rrg by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-17
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.127 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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
6ROE
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BU of 6roe by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-12
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.939 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
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

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