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PDB: 498 results
6RM1
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BU of 6rm1 by Molmil
Human Carbonic Anhydrase II in complex with fragment.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-methylbenzohydrazide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-03
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6RMP
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BU of 6rmp by Molmil
Human Carbonic Anhydrase II in complex with fragment.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-(dimethylamino)benzohydrazide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-05-07
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against 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
6RSZ
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BU of 6rsz by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Ngo, K, Heine, A, Klebe, G.
Deposit date:2019-05-22
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.089 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SAS
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BU of 6sas by Molmil
Human Carbonic Anhydrase II in complex with fragment.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-17
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against 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
6S9Z
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BU of 6s9z by Molmil
Expression tag modified N-terminus of human Carbonic Anhydrase II covalently linked to fragment
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3-[3,4-bis(fluoranyl)phenyl]-5-methyl-1$l^{4},4,5$l^{4},7-tetrazabicyclo[4.3.0]nona-1(6),2,4-triene, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-15
Release date:2020-04-15
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SAY
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BU of 6say by Molmil
Human Carbonic Anhydrase II in complex with fragment.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, (8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-18
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SB7
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BU of 6sb7 by Molmil
Human Carbonic Anhydrase II in complex with fragment.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloranylthiophene-2-sulfonamide, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-19
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SBH
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BU of 6sbh by Molmil
Human Carbonic Anhydrase II in complex with 4-pentylbenzenesulfonamide.
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentylbenzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Ngo, K, Heine, A, Klebe, G.
Deposit date:2019-07-20
Release date:2020-04-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (0.95 Å)
Cite:Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
6S9G
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BU of 6s9g by Molmil
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Ngo, K, Heine, A, Klebe, G.
Deposit date:2019-07-12
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SDJ
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BU of 6sdj by Molmil
Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol
Descriptor: (2~{R})-1-azanylpropan-2-ol, (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-27
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
6SAC
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BU of 6sac by Molmil
N-terminal expression tag remainder of human Carbonic Anhydrase II covalently modified by fragment
Descriptor: (4-CARBOXYPHENYL)(CHLORO)MERCURY, 1-(1,3-dimethyl-1H-pyrazol-5-yl)methanamine, Carbonic anhydrase 2, ...
Authors:Gloeckner, S, Heine, A, Klebe, G.
Deposit date:2019-07-16
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against 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
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
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
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
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
3PVX
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BU of 3pvx by Molmil
Binary complex of Aflatoxin B1 Adduct modified DNA (AFB1-FAPY) with DNA Polymerase IV
Descriptor: CALCIUM ION, DNA (5'-D(*AP*TP*TP*(PVX)P*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3'), ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011
3PW0
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BU of 3pw0 by Molmil
Ternary complex of Aflatoxin B1 Adduct modified DNA (AFB1-FAPY) with DNA Polymerase IV and incoming dATP
Descriptor: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3'), ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011
3PW7
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BU of 3pw7 by Molmil
Ternary complex of Aflatoxin B1 Adduct modified DNA (AFB1-N7-Gua) with DNA Polymerase IV and incoming dCTP
Descriptor: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1, CALCIUM ION, ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011
3PW2
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BU of 3pw2 by Molmil
Ternary complex of Aflatoxin B1 Adduct modified DNA (AFB1-FAPY) with DNA Polymerase IV and incoming dTTP
Descriptor: CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3'), DNA (5'-D(*TP*TP*(PVX)P*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011
3PW5
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BU of 3pw5 by Molmil
Ternary complex of Aflatoxin B1 Adduct modified DNA (AFB1-N7-Gua) with DNA Polymerase IV and incoming dTTP
Descriptor: 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1, CALCIUM ION, DNA (5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3'), ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (3 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011
3PW4
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BU of 3pw4 by Molmil
Ternary complex of Aflatoxin B1 Adduct modified DNA (AFB1-N7-Gua) with DNA Polymerase IV and incoming dATP
Descriptor: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1, CALCIUM ION, ...
Authors:Banerjee, S.
Deposit date:2010-12-07
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
J.Am.Chem.Soc., 133, 2011

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