8CAO
 
 | | Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with CA24 | | Descriptor: | 1,2-ETHANEDIOL, 8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reis, J, Mattevi, A. | | Deposit date: | 2023-01-24 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting ROS production through inhibition of NADPH oxidases.
Nat.Chem.Biol., 19, 2023
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8CAP
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8CB0
 | | Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 and NADP+ | | Descriptor: | 1,2-ETHANEDIOL, 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Reis, J, Mattevi, A. | | Deposit date: | 2023-01-24 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Targeting ROS production through inhibition of NADPH oxidases.
Nat.Chem.Biol., 19, 2023
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8CAL
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8CAK
 | | Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 | | Descriptor: | 1,2-ETHANEDIOL, 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one, DIMETHYL SULFOXIDE, ... | | Authors: | Reis, J, Mattevi, A. | | Deposit date: | 2023-01-24 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Targeting ROS production through inhibition of NADPH oxidases.
Nat.Chem.Biol., 19, 2023
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6FVZ
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with dimethylphenyl-chromone-carboxamide | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Reis, J, Manzella, N, Cagide, F, Mialet-Perez, J, Uriarte, E, Parini, A, Borges, F, Binda, C. | | Deposit date: | 2018-03-05 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis.
J. Med. Chem., 61, 2018
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6FW0
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with chlorophenyl-chromone-carboxamide | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Reis, J, Manzella, N, Cagide, F, Mialet-Perez, J, Uriarte, E, Parini, A, Borges, F, Binda, C. | | Deposit date: | 2018-03-05 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis.
J. Med. Chem., 61, 2018
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6FWC
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with fluorophenyl-chromone-carboxamide | | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Reis, J, Manzella, N, Cagide, F, Mialet-Perez, J, Uriarte, E, Parini, A, Borges, F, Binda, C. | | Deposit date: | 2018-03-06 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis.
J. Med. Chem., 61, 2018
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3MRQ
 | | Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant | | Descriptor: | 10-meric peptide from Melanoma antigen recognized by T-cells 1, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Reiser, J.-B, Le Gorrec, M, Chouquet, A, Debeaupuis, E, Echasserieau, K, Saulquin, X, Bonneville, M, Housset, D. | | Deposit date: | 2010-04-29 | | Release date: | 2011-05-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of MHC class I HLA-A2 molecule complexed with Melan-A MART1 decapeptide variant
To be Published
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3MRI
 | | Crystal Structure of MHC class I HLA-A2 molecule complexed with HCV NS3-1073-1081 nonapeptide G4M-V5W variant | | Descriptor: | 9-meric peptide from Serine protease/NTPase/helicase NS3, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | | Authors: | Reiser, J.-B, Le Gorrec, M, Chouquet, A, Debeaupuis, E, Echasserieau, K, Saulquin, X, Bonneville, M, Housset, D. | | Deposit date: | 2010-04-29 | | Release date: | 2011-05-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of MHC class I HLA-A2 molecule complexed with HCV NS3-1073-1081 nonapeptide G4M-V5W variant
To be Published
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1FO0
 | | MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE COMPLEX | | Descriptor: | NATURALLY PROCESSED OCTAPEPTIDE PBM1, PROTEIN (ALLOGENEIC H-2KB MHC CLASS I MOLECULE), PROTEIN (BETA-2 MICROGLOBULIN), ... | | Authors: | Reiser, J.B, Darnault, C, Guimezanes, A, Gregoire, C, Mosser, T, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Malissen, B, Housset, D, Mazza, G. | | Deposit date: | 2000-08-24 | | Release date: | 2000-10-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a T cell receptor bound to an allogeneic MHC molecule.
Nat.Immunol., 1, 2000
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8G69
 | | Wildtype PTP1b in complex with DES5743 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G67
 | | Wildtype PTP1b in complex with DES4884 | | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G6A
 | | Wildtype PTP1b in complex with DES6016 | | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G68
 | | Wildtype PTP1b in complex with DES5742 | | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G65
 | | Wildtype PTP1b in complex with DES4799 | | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | Deposit date: | 2023-02-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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1SXR
 | | Drosophila Peptidoglycan Recognition Protein (PGRP)-SA | | Descriptor: | 1,2-ETHANEDIOL, Peptidoglycan recognition protein SA CG11709-PA, SULFATE ION | | Authors: | Reiser, J.B, Teyton, L, Wilson, I.A. | | Deposit date: | 2004-03-31 | | Release date: | 2004-06-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Crystal structure of the Drosophila peptidoglycan recognition protein (PGRP)-SA at 1.56 A resolution
J.Mol.Biol., 340, 2004
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7RIN
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8DAI
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8G50
 | | E. coli DHFR complex with NADP+ and folate: EF-X excited state model by Laue diffraction (electric field along b axis; 8-fold extrapolation of structure factor differences) | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Brookner, D.E, Klureza, M.A, Hekstra, D.R. | | Deposit date: | 2023-02-10 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | E. coli DHFR complex with NADP+ and folate: EF-X excited state model by Laue diffraction (electric field along b axis; 8-fold extrapolation of structure factor differences)
To Be Published
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1KJ2
 | | Murine Alloreactive ScFv TCR-Peptide-MHC Class I Molecule Complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Allogeneic H-2Kb MHC Class I Molecule, Beta-2 microglobulin, ... | | Authors: | Reiser, J.-B, Gregoire, C, Darnault, C, Mosser, T, Guimezanes, A, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Mazza, G, Malissen, B, Housset, D. | | Deposit date: | 2001-12-04 | | Release date: | 2002-03-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | A T cell receptor CDR3beta loop undergoes conformational changes of unprecedented magnitude upon binding to a peptide/MHC class I complex.
Immunity, 16, 2002
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1NAM
 | | MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE COMPLEX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BM3.3 T Cell Receptor alpha-Chain, BM3.3 T Cell Receptor beta-Chain, ... | | Authors: | Reiser, J.-B, Darnault, C, Gregoire, C, Mosser, T, Mazza, G, Kearnay, A, van der Merwe, P.A, Fontecilla-Camps, J.C, Housset, D, Malissen, B. | | Deposit date: | 2002-11-28 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | CDR3 loop flexibility contributes to the degeneracy of TCR recognition
Nat.Immunol., 4, 2003
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7LVC
 | | E. coli DHFR by Native Mn,P,S-SAD at Room Temperature | | Descriptor: | Dihydrofolate reductase, FOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Greisman, J.B, Dalton, K.M, Hekstra, D.R. | | Deposit date: | 2021-02-24 | | Release date: | 2021-03-17 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Native SAD phasing at room temperature.
Acta Crystallogr D Struct Biol, 78, 2022
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1KJ3
 | | Mhc Class I H-2Kb molecule complexed with pKB1 peptide | | Descriptor: | BETA-2 MICROGLOBULIN, H-2KB MHC CLASS I MOLECULE ALPHA CHAIN, NATURALLY PROCESSED OCTAPEPTIDE PKB1 | | Authors: | Reiser, J.-B, Gregoire, C, Darnault, C, Mosser, T, Guimezanes, A, Schmitt-Verhulst, A.-M, Fontecilla-Camps, J.C, Mazza, G, Malissen, B, Housset, D. | | Deposit date: | 2001-12-04 | | Release date: | 2002-03-27 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A T cell receptor CDR3beta loop undergoes conformational changes of unprecedented magnitude upon binding to a peptide/MHC class I complex.
Immunity, 16, 2002
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5LL3
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