5AAE
 
 | | Aurora A kinase bound to an imidazopyridine inhibitor (14d) | | Descriptor: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole, AURORA KINASE A | | Authors: | McIntyre, P.J, Bayliss, R. | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
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6GRJ
 | | Structure of the AhlB pore of the tripartite alpha-pore forming toxin, AHL, from Aeromonas hydrophila. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, AhlB, CHLORIDE ION, ... | | Authors: | Churchill-Angus, A.M, Wilson, J.S, Baker, P.J. | | Deposit date: | 2018-06-11 | | Release date: | 2019-07-03 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Identification and structural analysis of the tripartite alpha-pore forming toxin of Aeromonas hydrophila.
Nat Commun, 10, 2019
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6GWN
 | | Crystal Structure of Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F) in Complex with Two Inhibitory Nanobodies (VHH-2g-42, VHH-2w-64) | | Descriptor: | Plasminogen activator inhibitor 1, VHH-2g-42, VHH-2w-64 | | Authors: | Sillen, M, Weeks, S.D, Strelkov, S.V, Declerck, P.J. | | Deposit date: | 2018-06-25 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Molecular mechanism of two nanobodies that inhibit PAI-1 activity reveals a modulation at distinct stages of the PAI-1/plasminogen activator interaction.
J.Thromb.Haemost., 18, 2020
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5A7R
 | | Human poly(ADP-ribose) glycohydrolase in complex with synthetic dimeric ADP-ribose | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | | Authors: | Lambrecht, M.J, Brichacek, M, Barkauskaite, E, Ariza, A, Ahel, I, Hergenrother, P.J. | | Deposit date: | 2015-07-09 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis of Dimeric Adp-Ribose and its Structure with Human Poly(Adp-Ribose) Glycohydrolase.
J.Am.Chem.Soc., 137, 2015
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6H2D
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5AK7
 | | Structure of wt Porphyromonas gingivalis peptidylarginine deiminase | | Descriptor: | 1,2-ETHANEDIOL, ALANINE, ARGININE, ... | | Authors: | Kopec, J, Montgomery, A, Shrestha, L, Kiyani, W, Nowak, R, Burgess-Brown, N, Venables, P.J, Yue, W.W. | | Deposit date: | 2015-03-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal Structure of Porphyromonas Gingivalis Peptidylarginine Deiminase: Implications for Autoimmunity in Rheumatoid Arthritis.
Ann.Rheum.Dis., 75, 2016
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8P1R
 | | Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant. | | Descriptor: | 1,2-ETHANEDIOL, Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant, MAGNESIUM ION | | Authors: | Owen, C.D, Penner, M, Gascuena, A.N, Wu, H, Hernando, P.J, Monaco, S, Le Gall, G, Gardner, R, Ndeh, D, Urbanowicz, P.A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2023-05-12 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.659 Å) | | Cite: | Exploring sequence, structure and function of microbial fucosidases from glycoside hydrolase GH29 family
To Be Published
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5C08
 | | 1E6 TCR in Complex with HLA-A0e carrying RQWGPDPAAV | | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2015-06-12 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.332 Å) | | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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8A9M
 | | Hippeastrum hybrid agglutinin, HHA, complex with beta-mannose | | Descriptor: | Agglutinin, PHOSPHATE ION, beta-D-mannopyranose | | Authors: | Rizkallah, P.J. | | Deposit date: | 2022-06-28 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray structure solution of amaryllis lectin by molecular replacement with only 4% of the total diffracting matter.
Acta Crystallogr D Biol Crystallogr, 52, 1996
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6H2E
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5C3H
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-17 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C7A
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2015-09-09 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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8PJE
 | | Human Leukocyte Antigen class II allotype DR1 presenting influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAT | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Hesketh, S.J, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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5C0F
 | | HLA-A02 carrying RQWGPDPAAV | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, ... | | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2015-06-12 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.463 Å) | | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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8PJF
 | | Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, HLA class II histocompatibility antigen, DR alpha chain, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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8PJG
 | | F11 TCR in complex with Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, HLA class II histocompatibility antigen, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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5C0B
 | | 1E6 TCR in complex with HLA-A02 carrying RQFGPDFPTI | | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2015-06-12 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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7ZRG
 | | Cryo-EM map of the WT KdpFABC complex in the E1_ATPearly conformation, under turnover conditions | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARDIOLIPIN, POTASSIUM ION, ... | | Authors: | Hielkema, L, Stock, C, Silberberg, J.M, Corey, R.A, Rheinberger, J, Wunnicke, D, Dubach, V.R.A, Stansfeld, P.J, Haenelt, I, Paulino, C. | | Deposit date: | 2022-05-04 | | Release date: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Inhibited KdpFABC transitions into an E1 off-cycle state.
Elife, 11, 2022
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7ZRI
 | | Cryo-EM structure of the KdpFABC complex in a nucleotide-free E1 conformation loaded with K+ | | Descriptor: | CARDIOLIPIN, POTASSIUM ION, Potassium-transporting ATPase ATP-binding subunit, ... | | Authors: | Hielkema, L, Stock, C, Silberberg, J.M, Corey, R.A, Wunnicke, D, Stansfeld, P.J, Haenelt, I, Paulino, C. | | Deposit date: | 2022-05-04 | | Release date: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Inhibited KdpFABC transitions into an E1 off-cycle state.
Elife, 11, 2022
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5C83
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | | Descriptor: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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4ZJC
 | | Structures of the human OX1 orexin receptor bound to selective and dual antagonists | | Descriptor: | OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase | | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M. | | Deposit date: | 2015-04-29 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.832 Å) | | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
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4Z78
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8A6D
 | | 10 picosecond light activated crystal structure of bovine rhodopsin in Lipidic Cubic Phase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gruhl, T, Weinert, T, Rodrigues, M.J, Milne, C.J, Ortolani, G, Nass, K, Nango, E, Sen, S, Johnson, P.J.M, Cirelli, C, Furrer, A, Mous, S, Skopintsev, P, James, D, Dworkowski, F, Baath, P, Kekilli, D, Oserov, D, Tanaka, R, Glover, H, Bacellar, C, Bruenle, S, Casadei, C.M, Diethelm, A.D, Gashi, D, Gotthard, G, Guixa-Gonzalez, R, Joti, Y, Kabanova, V, Knopp, G, Lesca, E, Ma, P, Martiel, I, Muehle, J, Owada, S, Pamula, F, Sarabi, D, Tejero, O, Tsai, C.J, Varma, N, Wach, A, Boutet, S, Tono, K, Nogly, P, Deupi, X, Iwata, S, Neutze, R, Standfuss, J, Schertler, G.F.X, Panneels, V. | | Deposit date: | 2022-06-17 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ultrafast structural changes direct the first molecular events of vision.
Nature, 615, 2023
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8A6C
 | | 1 picosecond light activated crystal structure of bovine rhodopsin in Lipidic Cubic Phase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gruhl, T, Weinert, T, Rodrigues, M.J, Milne, C.J, Ortolani, G, Nass, K, Nango, E, Sen, S, Johnson, P.J.M, Cirelli, C, Furrer, A, Mous, S, Skopintsev, P, James, D, Dworkowski, F, Baath, P, Kekilli, D, Oserov, D, Tanaka, R, Glover, H, Bacellar, C, Bruenle, S, Casadei, C.M, Diethelm, A.D, Gashi, D, Gotthard, G, Guixa-Gonzalez, R, Joti, Y, Kabanova, V, Knopp, G, Lesca, E, Ma, P, Martiel, I, Muehle, J, Owada, S, Pamula, F, Sarabi, D, Tejero, O, Tsai, C.J, Varma, N, Wach, A, Boutet, S, Tono, K, Nogly, P, Deupi, X, Iwata, S, Neutze, R, Standfuss, J, Schertler, G.F.X, Panneels, V. | | Deposit date: | 2022-06-17 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Ultrafast structural changes direct the first molecular events of vision.
Nature, 615, 2023
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6GRK
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