5T48
 
 | | Crystal structure of the D. melanogaster eIF4E-eIF4G complex without lateral contact | | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Eukaryotic translation initiation factor 4E, Eukaryotic translation initiation factor 4G, ... | | Authors: | Gruener, S, Peter, D, Weber, R, Wohlbold, L, Chung, M.-Y, Weichenrieder, O, Valkov, E, Igreja, C, Izaurralde, E. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Structures of eIF4E-eIF4G Complexes Reveal an Extended Interface to Regulate Translation Initiation.
Mol.Cell, 64, 2016
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6SAS
 | | 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
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6S9Z
 | | 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: | 2024-02-07 | | 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
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6SD7
 | | 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
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6SAY
 | | 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
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6RJJ
 | | 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
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6RQI
 | | 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
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6RKN
 | | 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
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6RM1
 | | 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
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6RMP
 | | 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
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6SB7
 | | 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
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6SBH
 | | 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
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6S9G
 | | 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
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6SDJ
 | | 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
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6SAC
 | | 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
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3T5H
 | | Ternary complex of HNE Adduct modified DNA (5'-CXG-3' vs 13-mer) with Dpo4 and incoming dDGT | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*CP*AP*CP*(HN1)P*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | | Authors: | Banerjee, S, Christov, P.P, Kozekova, A, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Replication bypass of the trans-4-Hydroxynonenal-derived (6S,8R,11S)-1,N(2)-deoxyguanosine DNA adduct by the sulfolobus solfataricus DNA polymerase IV.
Chem.Res.Toxicol., 25, 2012
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3T5K
 | | Ternary complex of HNE Adduct modified DNA (5'-TXG-3' vs 14-mer) with Dpo4 and incoming dDTP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*CP*AP*TP*(HN0)P*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | | Authors: | Banerjee, S, Christov, P.P, Kozekova, A, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Replication bypass of the trans-4-Hydroxynonenal-derived (6S,8R,11S)-1,N(2)-deoxyguanosine DNA adduct by the sulfolobus solfataricus DNA polymerase IV.
Chem.Res.Toxicol., 25, 2012
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3T5L
 | | Ternary complex of HNE Adduct modified DNA (5'-CXG-3' vs 14-mer) with Dpo4 and incoming dDGT | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*CP*AP*CP*(HN0)P*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | | Authors: | Banerjee, S, Christov, P.P, Kozekova, A, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Replication bypass of the trans-4-Hydroxynonenal-derived (6S,8R,11S)-1,N(2)-deoxyguanosine DNA adduct by the sulfolobus solfataricus DNA polymerase IV.
Chem.Res.Toxicol., 25, 2012
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3T5J
 | | Ternary complex of HNE Adduct modified DNA (5'-TXG-3' vs 13-mer) with Dpo4 and incoming dDTP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*CP*AP*TP*(HN1)P*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*CP*C)-3'), ... | | Authors: | Banerjee, S, Christov, P.P, Kozekova, A, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2011-07-27 | | Release date: | 2012-02-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Replication bypass of the trans-4-Hydroxynonenal-derived (6S,8R,11S)-1,N(2)-deoxyguanosine DNA adduct by the sulfolobus solfataricus DNA polymerase IV.
Chem.Res.Toxicol., 25, 2012
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6RFH
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6RIG
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6RG5
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2V00
 | | X-ray crystal structure of endothiapepsin complexed with compound 1 | | Descriptor: | 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE, ACETATE ION, ENDOTHIAPEPSIN, ... | | Authors: | Geschwindner, S, Olsson, L.L, Deinum, J, Albert, J.S, Edwards, P.D, De Beer, T, Folmer, R.H.A. | | Deposit date: | 2007-05-03 | | Release date: | 2007-12-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation.
J.Med.Chem., 50, 2007
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6SDH
 | | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Gloeckner, S, Haake, M, Heine, A, Klebe, G. | | Deposit date: | 2019-07-27 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Human Carbonic Anhydrase II in complex with an inhibitor soaked at a concentration of 5 mM
To Be Published
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6SBM
 | | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-pentoxybenzenesulfonamide, CITRATE ANION, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-07-21 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-(pentyloxy)benzenesulfonamide
To Be Published
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