Author results

5DR8
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 330
Descriptor:Endothiapepsin, 2-chlorobenzohydrazide, GLYCEROL, ...
Authors:Heine, A., Knoerlein, A., Schiebel, J., Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
5DR7
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 311
Descriptor:Endothiapepsin, GLYCEROL, (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ...
Authors:Heine, A., Schiebel, J., Klebe, G.
Deposit date:2015-09-15
Release date:2016-09-28
Method:X-RAY DIFFRACTION (1.234 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
1A3L
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CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION
Descriptor:IMMUNOGLOBULIN FAB 13G5 (LIGHT CHAIN), IMMUNOGLOBULIN FAB 13G5 (HEAVY CHAIN), 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
Authors:Heine, A., Wilson, I.A.
Deposit date:1998-01-22
Release date:1999-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:An antibody exo Diels-Alderase inhibitor complex at 1.95 angstrom resolution.
Science, 279, 1998
1JCJ
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OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION
Descriptor:DEOXYRIBOSE-PHOSPHATE ALDOLASE, 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
Authors:Heine, A., DeSantis, G., Luz, J.G., Mitchell, M., Wong, C.-H., Wilson, I.A.
Deposit date:2001-06-09
Release date:2001-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Observation of covalent intermediates in an enzyme mechanism at atomic resolution.
Science, 294, 2001
1JCL
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OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION
Descriptor:DEOXYRIBOSE-PHOSPHATE ALDOLASE, 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
Authors:Heine, A., DeSantis, G., Luz, J.G., Mitchell, M., Wong, C.-H., Wilson, I.A.
Deposit date:2001-06-09
Release date:2001-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Observation of covalent intermediates in an enzyme mechanism at atomic resolution.
Science, 294, 2001
1MEX
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ANTIBODY CATALYSIS OF A BIMOLECULAR CYCLOADDITION REACTION
Descriptor:Fab 29G12 light chain, Fab 29G12 heavy chain, 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOIC ACID
Authors:Heine, A., Wilson, I.A.
Deposit date:2002-08-08
Release date:2003-09-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Antibody Catalysis of a Bimolecular Cycloaddition Reaction
To be Published
1P1X
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COMPARISON OF CLASS I ALDOLASE BINDING SITE ARCHITECTURE BASED ON THE CRYSTAL STRUCTURE OF 2-DEOXYRIBOSE-5-PHOSPHATE ALDOLASE DETERMINED AT 0.99 ANGSTROM RESOLUTION
Descriptor:Deoxyribose-phosphate aldolase
Authors:Heine, A., Luz, J.G., Wong, C.H., Wilson, I.A.
Deposit date:2003-04-14
Release date:2004-06-01
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Analysis of the class I aldolase binding site architecture based on the crystal structure of 2-deoxyribose-5-phosphate aldolase at 0.99A resolution.
J.Mol.Biol., 343, 2004
4MTU
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BETA-ALANYL-COA:AMMONIA LYASE FROM CLOSTRIDIUM PROPIONICUM
Descriptor:Beta-alanyl-CoA:ammonia lyase 2, ZINC ION, SULFATE ION
Authors:Heine, A., Reuter, K.
Deposit date:2013-09-20
Release date:2014-03-26
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily.
Proteins, 82, 2014
4MZQ
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BETA-ALANYL-COA:AMMONIA LYASE FROM CLOSTRIDIUM PROPIONICUM IN COMPLEX WITH PROPIONYL-COA
Descriptor:beta-Alanyl-CoA:Ammonia Lyase, propionyl Coenzyme A
Authors:Heine, A., Reuter, K.
Deposit date:2013-09-30
Release date:2014-03-26
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (1.587 Å)
Cite:High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily.
Proteins, 82, 2014
1AXT
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IMMUNE VERSUS NATURAL SELECTION: ANTIBODY ALDOLASES WITH THE RATES OF NATURAL ENZYMES
Descriptor:IMMUNOGLOBULIN IGG2A
Authors:Heine, A., Wilson, I.A.
Deposit date:1997-10-20
Release date:1998-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Immune versus natural selection: antibody aldolases with enzymic rates but broader scope.
Science, 278, 1997
4H57
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THERMOLYSIN INHIBITION
Descriptor:Thermolysin, CALCIUM ION, ZINC ION, ...
Authors:Englert, L., Biela, A., Heine, A., Klebe, G.
Deposit date:2012-09-18
Release date:2012-10-03
Last modified:2013-03-06
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.
Angew.Chem.Int.Ed.Engl., 52, 2013
1Y5V
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TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ...
Authors:Stengl, B., Meyer, E.A., Heine, A., Brenk, R., Diederich, F., Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
1Y5W
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TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ...
Authors:Stengl, B., Meyer, E.A., Heine, A., Brenk, R., Diederich, F., Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
1Y5X
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TRNA-GUANINE TRANSGLYCOSYLASE (TGT) IN COMPLEX WITH 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Descriptor:Queuine tRNA-ribosyltransferase, ZINC ION, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Authors:Stengl, B., Meyer, E.A., Heine, A., Brenk, R., Diederich, F., Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
2BBF
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CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) FROM ZYMOMONAS MOBILIS IN COMPLEX WITH 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Descriptor:tRNA guanine transglycosylase, ZINC ION, 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Authors:Stengl, B., Meyer, E.A., Heine, A., Brenk, R., Diederich, F., Klebe, G.
Deposit date:2005-10-17
Release date:2007-04-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
3BIU
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HUMAN THROMBIN-IN COMPLEX WITH UB-THR10
Descriptor:Thrombin light chain, Thrombin heavy chain, Hirudin, ...
Authors:Gerlach, C., Smolinski, M., Steuber, H., Sotriffer, C.A., Heine, A., Hangauer, D.G., Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
3BIV
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HUMAN THROMBIN-IN COMPLEX WITH UB-THR11
Descriptor:Thrombin light chain, Thrombin heavy chain, Hirudin, ...
Authors:Gerlach, C., Smolinski, M., Steuber, H., Sotriffer, C.A., Heine, A., Hangauer, D.G., Klebe, G.
Deposit date:2007-12-01
Release date:2007-12-25
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
4Y35
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 290
Descriptor:Endothiapepsin, ACETATE ION, GLYCEROL, ...
Authors:Wang, X., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-03-02
Method:X-RAY DIFFRACTION (1.457 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y36
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 4
Descriptor:Endothiapepsin, GLYCEROL, 1,2-ETHANEDIOL, ...
Authors:Radeva, N., Uehlein, M., Weiss, M.S., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y37
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGEMENT 305
Descriptor:Endothiapepsin, GLYCEROL, 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ...
Authors:Krimmer, S.G., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y39
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 75
Descriptor:Endothiapepsin, GLYCEROL, DI(HYDROXYETHYL)ETHER, ...
Authors:Schiebel, J., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3A
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 181
Descriptor:Endothiapepsin, ACETATE ION, GLYCEROL, ...
Authors:Ehrmann, F.R., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Crystallographic Fragment Sreening of an Entire Library
To Be Published
4Y3D
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 321
Descriptor:Endothiapepsin, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ACETATE ION, ...
Authors:Fu, K., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.482 Å)
Cite:Crystallographic Fragment Screening of an Entrire Library
To Be Published
4Y3E
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 5
Descriptor:Endothiapepsin, GLYCEROL, ACETATE ION, ...
Authors:Radeva, N., Uehlein, M., Weiss, M.S., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published
4Y3F
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ENDOTHIAPEPSIN IN COMPLEX WITH FRAGMENT 78
Descriptor:Endothiapepsin, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Schiebel, J., Heine, A., Klebe, G.
Deposit date:2015-02-10
Release date:2016-02-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystallographic Fragment Screening of an Entire Library
To Be Published