1K4W
 
 | | X-ray structure of the orphan nuclear receptor ROR beta ligand-binding domain in the active conformation | | Descriptor: | Nuclear receptor ROR-beta, STEARIC ACID, steroid receptor coactivator-1 | | Authors: | Stehlin, C, Wurtz, J.M, Steinmetz, A, Greiner, E, Schuele, R, Moras, D, Renaud, J.P. | | Deposit date: | 2001-10-09 | | Release date: | 2002-04-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structure of the orphan nuclear receptor RORbeta ligand-binding domain in the active conformation.
EMBO J., 20, 2001
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2EZ8
 | | Pyruvate oxidase variant F479W in complex with reaction intermediate 2-lactyl-thiamin diphosphate | | Descriptor: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ... | | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | | Deposit date: | 2005-11-10 | | Release date: | 2006-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.963 Å) | | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography.
Nat.Chem.Biol., 2, 2006
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2EZ4
 | | Pyruvate oxidase variant F479W | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Wille, G, Meyer, D, Steinmetz, A, Hinze, E, Golbik, R, Tittmann, K. | | Deposit date: | 2005-11-10 | | Release date: | 2006-04-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The catalytic cycle of a thiamin diphosphate enzyme examined by cryocrystallography.
Nat.Chem.Biol., 2, 2006
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5FHX
 | | CRYSTAL STRUCTURE OF CODV IN COMPLEX WITH IL4 AT 2.55 Ang. RESOLUTION. | | Descriptor: | Antibody fragment light chain, Interleukin-4, PHOSPHATE ION, ... | | Authors: | Vallee, F, Dupuy, A, Rak, A. | | Deposit date: | 2015-12-22 | | Release date: | 2016-03-30 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | CODV-Ig, a universal bispecific tetravalent and multifunctional immunoglobulin format for medical applications.
Mabs, 8, 2016
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5HCG
 | | CRYSTAL STRUCTURE OF FREE-CODV. | | Descriptor: | CODV heavy-chain, CODV light chain | | Authors: | Vallee, F, Dupuy, A, Rak, A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | CODV-Ig, a universal bispecific tetravalent and multifunctional immunoglobulin format for medical applications.
Mabs, 8, 2016
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4DXX
 | | TGT K52M mutant crystallized at pH 8.5 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Jakobi, S, Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2012-02-28 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Hot-spot analysis to dissect the functional protein-protein interface of a tRNA-modifying enzyme.
Proteins, 82, 2014
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4JBR
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6GTB
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | | Descriptor: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-06-18 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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4ZE6
 | | Endothiapepsin in complex with fragment B39 | | Descriptor: | 1,2-ETHANEDIOL, 7-aminoheptanoic acid, ACETATE ION, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-04-20 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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4ZEA
 | | Endothiapepsin in complex with fragment B91 | | Descriptor: | 1,2-ETHANEDIOL, 2-IMINOBIOTIN, ACETATE ION, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-04-20 | | Release date: | 2016-05-04 | | Last modified: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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6EMM
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2017-10-02 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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6GTU
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | | Authors: | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | | Deposit date: | 2018-06-19 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | X-ray Crystallographic Fragment screening and Hit Optimization
To Be Published
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7A3V
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | | Deposit date: | 2020-08-20 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7ADN
 | | apo tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant | | Descriptor: | FORMIC ACID, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-15 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A3X
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-18 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A6D
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | | Descriptor: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-25 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A4K
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-19 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A0B
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-3,4-dihydroxysulfolane | | Descriptor: | (3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-08-07 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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7A9E
 | | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with ethyl methyl sulfone | | Descriptor: | 1,2-ETHANEDIOL, 1-methylsulfonylethane, GLYCEROL, ... | | Authors: | Nguyen, D, You, S, Heine, A, Klebe, G. | | Deposit date: | 2020-09-01 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface.
Acs Chem.Biol., 16, 2021
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4Y38
 | | Endothiapepsin in complex with fragment B29 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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4Y4G
 | | Endothiapepsin in complex with fragment B53 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.439 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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4Y3Y
 | | Endothiapepsin in complex with fragment B42 | | Descriptor: | 2-AMINO-4-METHYL-PENTAN-1-OL, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.346 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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4Y3J
 | | Endothiapepsin in complex with fragment B30 | | Descriptor: | 4-METHYL-HISTIDINE, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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4Y48
 | | Endothiapepsin in complex with fragment B50 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (1.249 Å) | | Cite: | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Acta Crystallogr.,Sect.F, 72, 2016
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