3OZR
| Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-09-27 | Release date: | 2011-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3NW9
| Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-07-09 | Release date: | 2011-03-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3OE4
| Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-08-12 | Release date: | 2011-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3OE5
| Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2010-08-12 | Release date: | 2011-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry, 17, 2011
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3ZKX
| TERNARY BACE2 XAPERONE COMPLEX | Descriptor: | BETA-SECRETASE 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Kuglstatter, A, Banner, D.W, Benz, J, Bertschinger, J, Burger, D, Cuppuleri, S, Debulpaep, M, Gast, A, Grabulovski, D, Gsell, B, Hilpert, H, Huber, W, Kusznir, E, Laeremans, T, Matile, H, Rufer, A, Schlatter, D, Steyeart, J, Stihle, M, Thoma, R, Weber, M, Ruf, A. | Deposit date: | 2013-01-25 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
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4P7F
| Mouse apo-COMT | Descriptor: | Catechol O-methyltransferase, HYDROGENPHOSPHATE ION, PHOSPHATE ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7K
| Rat COMT in complex with sinefungin | Descriptor: | ACETATE ION, Catechol O-methyltransferase, L(+)-TARTARIC ACID, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7J
| Rat apo-COMT sulfate bound | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4P7G
| Rat apo-COMT, phosphate bound | Descriptor: | Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYN
| Humanized rat COMT in complex with SAH | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYL
| Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYK
| human COMT, double domain swap | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYM
| humanized rat apo-COMT bound to sulphate | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYI
| human apo COMT | Descriptor: | Catechol O-methyltransferase, SODIUM ION | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYQ
| Humanized rat apo-COMT in complex with a ureido-benzamidine | Descriptor: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYJ
| human apo-COMT, single domain swap | Descriptor: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
| Humanized rat COMT bound to SAH, semi-holo form | Descriptor: | Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2014-03-27 | Release date: | 2014-06-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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5QU1
| Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A | Descriptor: | Cytoplasmic protein NCK1, SULFATE ION | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5QU5
| Domain Swap in the first SH3 domain of human Nck1 | Descriptor: | Cytoplasmic protein NCK1 | Authors: | Burger, D, Ruf, A, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2019-12-13 | Release date: | 2020-02-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Small molecule AX-024 reduces T cell proliferation independently of CD3ε/Nck1 interaction, which is governed by a domain swap in the Nck1-SH3.1 domain. J.Biol.Chem., 295, 2020
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5SFE
| Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide | Descriptor: | MAGNESIUM ION, N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide, ZINC ION, ... | Authors: | Joseph, C, Gobbi, L, Benz, J, Schlatter, D, Rudolph, M.G. | Deposit date: | 2022-01-21 | Release date: | 2022-10-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal Structure of a human phosphodiesterase 10 complex To be published
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1JRH
| COMPLEX (ANTIBODY/ANTIGEN) | Descriptor: | ANTIBODY A6, INTERFERON-GAMMA RECEPTOR ALPHA CHAIN | Authors: | Winkler, F.K, Sogabe, S. | Deposit date: | 1997-09-23 | Release date: | 1998-03-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Neutralizing epitopes on the extracellular interferon gamma receptor (IFNgammaR) alpha-chain characterized by homolog scanning mutagenesis and X-ray crystal structure of the A6 fab-IFNgammaR1-108 complex. J.Mol.Biol., 273, 1997
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3BRA
| BACE-1 complexed with compound 1 | Descriptor: | 4-(2-aminoethyl)phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2007-12-21 | Release date: | 2008-03-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3BUF
| BACE-1 complexed with compound 2 | Descriptor: | 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3BUG
| BACE-1 complexed with compound 3 | Descriptor: | 4-(2-aminoethyl)-2-ethylphenol, BETA-SECRETASE 1 | Authors: | Kuglstatter, A, Hennig, M. | Deposit date: | 2008-01-02 | Release date: | 2008-03-11 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Tyramine fragment binding to BACE-1 Bioorg.Med.Chem.Lett., 18, 2008
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3U81
| Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | Descriptor: | Catechol O-methyltransferase, POTASSIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | Deposit date: | 2011-10-15 | Release date: | 2012-02-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr.,Sect.D, 68, 2012
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