2CDR
 
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Gruetter, M.G. | | Deposit date: | 2006-01-27 | | Release date: | 2007-03-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors.
Biochemistry, 45, 2006
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2CNL
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Grutter, M.G, Powers, J.C. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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2CNK
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 P12 SUBUNIT, CASPASE-3 P17 SUBUNIT | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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1GFW
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3PGR
 | | Asp348Arg mutant of EcFadL | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Long-chain fatty acid transport protein | | Authors: | Lepore, B.W, van den Berg, B, Indic, M, Hearn, E, Patel, D, Pham, H. | | Deposit date: | 2010-11-02 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5WKH
 | | D30 TCR in complex with HLA-A*11:01-GTS3 | | Descriptor: | Beta-2-microglobulin, D30 TCR beta chain, GTS3 peptide, ... | | Authors: | Gras, S, Rossjohn, J. | | Deposit date: | 2017-07-25 | | Release date: | 2017-09-20 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Germline bias dictates cross-serotype reactivity in a common dengue-virus-specific CD8(+) T cell response.
Nat. Immunol., 18, 2017
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5WKF
 | | D30 TCR in complex with HLA-A*11:01-GTS1 | | Descriptor: | Beta-2-microglobulin, D30 TCR beta chain, GTS1 peptide, ... | | Authors: | Gras, S, Rossjohn, J. | | Deposit date: | 2017-07-25 | | Release date: | 2017-09-20 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Germline bias dictates cross-serotype reactivity in a common dengue-virus-specific CD8(+) T cell response.
Nat. Immunol., 18, 2017
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2WMK
 | | Crystal structure of the catalytic module of a family 98 glycoside hydrolase from Streptococcus pneumoniae SP3-BS71 (Sp3GH98) in complex with the A-LewisY pentasaccharide blood group antigen. | | Descriptor: | FUCOLECTIN-RELATED PROTEIN, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Higgins, M.A, Whitworth, G.E, El Warry, N, Randriantsoa, M, Samain, E, Burke, R.D, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2009-06-30 | | Release date: | 2009-07-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Differential Recognition and Hydrolysis of Host Carbohydrate-Antigens by Streptococcus Pneumoniae Family 98 Glycoside Hydrolases.
J.Biol.Chem., 284, 2009
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2WMJ
 | | Crystal structure of the catalytic module of a family 98 glycoside hydrolase from Streptococcus pneumoniae SP3-BS71 (Sp3GH98) in complex with the B-trisaccharide blood group antigen. | | Descriptor: | FUCOLECTIN-RELATED PROTEIN, alpha-L-fucopyranose-(1-2)-[alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose | | Authors: | Higgins, M.A, Whitworth, G.E, El Warry, N, Randriantsoa, M, Samain, E, Burke, R.D, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2009-06-30 | | Release date: | 2009-07-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Differential Recognition and Hydrolysis of Host Carbohydrate-Antigens by Streptococcus Pneumoniae Family 98 Glycoside Hydrolases.
J.Biol.Chem., 284, 2009
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4MNQ
 | | TCR-peptide specificity overrides affinity enhancing TCR-MHC interactions | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Sewell, A.K, Jakobsen, B.K. | | Deposit date: | 2013-09-11 | | Release date: | 2013-11-13 | | Last modified: | 2017-08-02 | | Method: | X-RAY DIFFRACTION (2.742 Å) | | Cite: | T-cell receptor (TCR)-peptide specificity overrides affinity-enhancing TCR-major histocompatibility complex interactions.
J.Biol.Chem., 289, 2014
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2WMI
 | | Crystal structure of the catalytic module of a family 98 glycoside hydrolase from Streptococcus pneumoniae SP3-BS71 in complex with the A-trisaccharide blood group antigen. | | Descriptor: | FUCOLECTIN-RELATED PROTEIN, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose | | Authors: | Higgins, M.A, Whitworth, G.E, El Warry, N, Randriantsoa, M, Samain, E, Burke, R.D, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2009-06-30 | | Release date: | 2009-07-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Differential Recognition and Hydrolysis of Host Carbohydrate-Antigens by Streptococcus Pneumoniae Family 98 Glycoside Hydrolases.
J.Biol.Chem., 284, 2009
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6AT6
 | | Crystal structure of the KFJ5 TCR | | Descriptor: | T-cell receptor alpha variable 4, T-cell receptor, sp3.4 alpha chain chimera, ... | | Authors: | Gully, B.S, Rossjohn, J. | | Deposit date: | 2017-08-28 | | Release date: | 2018-02-28 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.417 Å) | | Cite: | Divergent T-cell receptor recognition modes of a HLA-I restricted extended tumour-associated peptide.
Nat Commun, 9, 2018
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6Q3S
 | | Engineered Human HLA_A2 MHC Class I molecule in complex with TCR and SV9 peptide | | Descriptor: | ACETATE ION, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Meijers, R, Anjanappa, R, Springer, S, Garcia-Alai, M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-07-24 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | High-throughput peptide-MHC complex generation and kinetic screenings of TCRs with peptide-receptive HLA-A*02:01 molecules.
Sci Immunol, 4, 2019
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4GG6
 | | Protein complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DQ alpha 1 chain, ... | | Authors: | Broughton, S.E, Theodossis, A, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2012-08-06 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Biased T cell receptor usage directed against human leukocyte antigen DQ8-restricted gliadin peptides is associated with celiac disease.
Immunity, 37, 2012
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4GG8
 | | Immune Receptor | | Descriptor: | T-CELL RECEPTOR, SP3.4 ALPHA CHAIN, SP3.4 BETA CHAIN, ... | | Authors: | Broughton, S.E, Theodossis, A, Petersen, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2012-08-06 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Biased T cell receptor usage directed against human leukocyte antigen DQ8-restricted gliadin peptides is associated with celiac disease.
Immunity, 37, 2012
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5NHT
 | | human 199.54-16 TCR in complex with Melan-A/MART-1 (26-35) peptide and HLA-A2 | | Descriptor: | Beta-2-microglobulin, CHLORIDE ION, HLA class I histocompatibility antigen, ... | | Authors: | Exertier, C, Reiser, J.-B, Lantez, V, Chouquet, A, Bonneville, M, Saulquin, X, Housset, D. | | Deposit date: | 2017-03-22 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | human 199.54-16 TCR in complex with Melan-A/MART-1 (26-35) peptide and HLA-A2
To Be Published
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2G0H
 | | Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities | | Descriptor: | N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma | | Authors: | Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y. | | Deposit date: | 2006-02-13 | | Release date: | 2006-05-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
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2W7Y
 | | Structure of a Streptococcus pneumoniae solute-binding protein in complex with the blood group A-trisaccharide. | | Descriptor: | IODIDE ION, PROBABLE SUGAR ABC TRANSPORTER, SUGAR-BINDING PROTEIN, ... | | Authors: | Higgins, M.A, Abbott, D.W, Boulanger, M.J, Boraston, A.B. | | Deposit date: | 2009-01-06 | | Release date: | 2009-03-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Blood-Group Antigen Recognition by a Solute-Binding Protein from a Serotype 3 Strain of Streptococcus Pneumoniae.
J.Mol.Biol., 388, 2009
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7N4K
 | | 6218 TCR in complex with H2-Db PA 224 | | Descriptor: | Beta-2-microglobulin, Fusion protein of T cell receptor alpha variable 21-DV12 and T-cell receptor, sp3.4 alpha chain, ... | | Authors: | Szeto, C, Gras, S. | | Deposit date: | 2021-06-04 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Covalent TCR-peptide-MHC interactions induce T cell activation and redirect T cell fate in the thymus.
Nat Commun, 13, 2022
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7N5C
 | | 6218 TCR in complex with H2Db PA with an engineered TCR-pMHC disulfide bond | | Descriptor: | Beta-2-microglobulin, Fusion protein of T cell receptor alpha variable 21-DV12 with T-cell receptor, sp3.4 alpha chain, ... | | Authors: | Szeto, C, Gras, S. | | Deposit date: | 2021-06-05 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Covalent TCR-peptide-MHC interactions induce T cell activation and redirect T cell fate in the thymus.
Nat Commun, 13, 2022
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7N5P
 | | 6218 TCR in complex with H2-Db PA224-233 with a cysteine mutant | | Descriptor: | Beta-2-microglobulin, Fusion protein of T cell receptor alpha variable 21-DV12 and T-cell receptor, sp3.4 alpha chain, ... | | Authors: | Szeto, C, Gras, S. | | Deposit date: | 2021-06-06 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Covalent TCR-peptide-MHC interactions induce T cell activation and redirect T cell fate in the thymus.
Nat Commun, 13, 2022
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8BZP
 | | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | | Deposit date: | 2022-12-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
J.Med.Chem., 66, 2023
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3PQY
 | | Crystal Structure of 6218 TCR in complex with the H2Db-PA224 | | Descriptor: | 10-mer peptide from RNA-directed RNA polymerase, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Gras, S, Guillonneau, C, Turner, S.J, Rossjohn, J. | | Deposit date: | 2010-11-28 | | Release date: | 2011-05-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Structural basis for enabling T-cell receptor diversity within biased virus-specific CD8+ T-cell responses
Proc.Natl.Acad.Sci.USA, 108, 2011
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7RPF
 | | X-ray crystal structure of OXA-24/40 in complex with doripenem | | Descriptor: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, ... | | Authors: | Powers, R.A, Mitchell, J.M, June, C.M. | | Deposit date: | 2021-08-03 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40.
J.Biol.Chem., 298, 2022
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7M72
 | | MHC-like protein complex structure | | Descriptor: | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Thirunavukkarasu, P, Le Nours, J, Rossjohn, J. | | Deposit date: | 2021-03-26 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Host immunomodulatory lipids created by symbionts from dietary amino acids.
Nature, 600, 2021
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