5DR8 | | 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
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5DR7 | |
1A3L | |
1JCJ | | 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
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1JCL | | 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
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1MEX | |
1P1X | |
4MTU | | 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
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4MZQ | |
1AXT | |
4H57 | | 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
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1Y5V | | 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: | 2020-08-26 | | 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
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1Y5W | | 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: | 2020-08-19 | | 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
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1Y5X | | 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: | 2020-08-26 | | 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
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2BBF | | 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: | 2020-08-19 | | 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
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3BIU | | 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: | 2020-07-29 | | 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
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3BIV | | 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: | 2020-07-29 | | 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
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4Y35 | |
4Y36 | | 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
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4Y37 | | 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
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4Y39 | |
4Y3A | |
4Y3D | |
4Y3E | | 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
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4Y3F | |
