6G5J
 
 | | Secreted phospholipase A2 type X in complex with ligand | | Descriptor: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sandmark, J, Oster, L. | | Deposit date: | 2018-03-29 | | Release date: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.
ACS Med Chem Lett, 9, 2018
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6H0K
 | | Hen egg-white lysozyme structure determined with data from the EuXFEL, the first MHz free electron laser, 7.47 keV photon energy | | Descriptor: | Lysozyme C | | Authors: | Gruenbein, M.L, Gorel, A, Stricker, M, Bean, R, Bielecki, J, Doerner, K, Hartmann, E, Hilpert, M, Kloos, M, Letrun, R, Sztuk-Dambietz, J, Mancuso, A, Meserschmidt, M, Nass-Kovacs, G, Ramilli, M, Roome, C.M, Sato, T, Doak, R.B, Shoeman, R.L, Foucar, L, Colletier, J.P, Barends, T.R.M, Stan, C, Schlichting, I. | | Deposit date: | 2018-07-10 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Megahertz data collection from protein microcrystals at an X-ray free-electron laser.
Nat Commun, 9, 2018
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6H0L
 | | Hen egg-white lysozyme structure determined with data from the EuXFEL, 9.22 keV photon energy | | Descriptor: | Lysozyme C | | Authors: | Gruenbein, M.L, Gorel, A, Stricker, M, Bean, R, Bielecki, J, Doerner, K, Hartmann, E, Hilpert, M, Kloos, M, Letrun, R, Sztuk-Dambietz, J, Mancuso, A, Meserschmidt, M, Nass-Kovacs, G, Ramilli, M, Roome, C.M, Sato, T, Doak, R.B, Shoeman, R.L, Foucar, L, Colletier, J.P, Barends, T.R.M, Stan, C, Schlichting, I. | | Deposit date: | 2018-07-10 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Megahertz data collection from protein microcrystals at an X-ray free-electron laser.
Nat Commun, 9, 2018
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5G3N
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | Descriptor: | 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ... | | Authors: | Sandmark, J, Bodin, C, Hallberg, K. | | Deposit date: | 2016-04-29 | | Release date: | 2016-09-14 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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5H29
 | | Crystal Structure of the NTD_N/C domain of Alkylhydroperoxide Reductase AhpF from Enterococcus Faecalis (V583) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, PROLINE, SULFATE ION, ... | | Authors: | Balakrishna, A.M, Kwang, T.Y, Gruber, G. | | Deposit date: | 2016-10-14 | | Release date: | 2017-11-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel insights into the vancomycin-resistant Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit F
Biochim. Biophys. Acta, 1861, 2017
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6PFY
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5C37
 | | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | | Descriptor: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | | Authors: | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | | Deposit date: | 2015-06-17 | | Release date: | 2016-06-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy.
Bioorg.Med.Chem.Lett., 28, 2018
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8QEB
 | | S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 7.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ERGOSTEROL, ... | | Authors: | Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B. | | Deposit date: | 2023-08-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QED
 | | S. cerevisia Niemann-Pick type C protein NCR1 in LMNG at pH 5.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ERGOSTEROL, NPC intracellular sterol transporter 1-related protein 1, ... | | Authors: | Frain, K.M, Nel, L, Dedic, E, Olesen, E, Stokes, D, Panyella Pedersen, B. | | Deposit date: | 2023-08-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QEE
 | | S. cerevisia Niemann-Pick type C protein NCR1 in Peptidisc at pH 7.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B. | | Deposit date: | 2023-08-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8QEC
 | | S. cerevisia Niemann-Pick type C protein NCR1 in GDN at pH 5.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Frain, K.M, Dedic, E, Nel, L, Olesen, E, Stokes, D, Panyella Pedersen, B. | | Deposit date: | 2023-08-31 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational changes in the Niemann-Pick type C1 protein NCR1 drive sterol translocation.
Proc.Natl.Acad.Sci.USA, 121, 2024
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4PO7
 | | Structure of the Sortilin:neurotensin complex at excess neurotensin concentration | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Neurotensin/neuromedin N, Sortilin, ... | | Authors: | Quistgaard, E.M, Groftehauge, M.K, Thirup, S.S. | | Deposit date: | 2014-02-25 | | Release date: | 2014-07-23 | | Last modified: | 2020-10-21 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Revisiting the structure of the Vps10 domain of human sortilin and its interaction with neurotensin.
Protein Sci., 23, 2014
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5CBS
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid at 1.8A resolution | | Descriptor: | (R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.
J.Med.Chem., 59, 2016
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4DTG
 | | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Humanized recombinant FAB fragment, ... | | Authors: | Svensson, L.A, Breinholt, J, Krogh, B.O, Hilden, I. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Hemostatic effect of a monoclonal antibody mAb 2021 blocking the interaction between FXa and TFPI in a rabbit hemophilia model.
Blood, 119, 2012
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7TUM
 | | Multi-Hit SFX using MHz XFEL sources- first hit | | Descriptor: | 1,2-ETHANEDIOL, Lysozyme C, SODIUM ION | | Authors: | Darmanin, C, Holmes, S, Abbey, B. | | Deposit date: | 2022-02-03 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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6GW9
 | | Concanavalin A structure determined with data from the EuXFEL, the first MHz free electron laser | | Descriptor: | CALCIUM ION, Concanavalin V, MAGNESIUM ION | | Authors: | Gruenbein, M.L, Gorel, A, Stricker, M, Bean, R, Bielecki, J, Doerner, K, Hartmann, E, Hilpert, M, Kloos, M, Letrun, R, Sztuk-Dambietz, J, Mancuso, A, Meserschmidt, M, Nass-Kovacs, G, Ramilli, M, Roome, C.M, Sato, T, Doak, R.B, Shoeman, R.L, Foucar, L, Colletier, J.P, Barends, T.R.M, Stan, C, Schlichting, I. | | Deposit date: | 2018-06-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz data collection from protein microcrystals at an X-ray free-electron laser.
Nat Commun, 9, 2018
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6GWA
 | | Concanavalin B structure determined with data from the EuXFEL, the first MHz free electron laser | | Descriptor: | Concanavalin B | | Authors: | Gruenbein, M.L, Gorel, A, Stricker, M, Bean, R, Bielecki, J, Doerner, K, Hartmann, E, Hilpert, M, Kloos, M, Letrun, R, Sztuk-Dambietz, J, Mancuso, A, Meserschmidt, M, Nass-Kovacs, G, Ramilli, M, Roome, C.M, Sato, T, Doak, R.B, Shoeman, R.L, Foucar, L, Colletier, J.P, Barends, T.R.M, Stan, C, Schlichting, I. | | Deposit date: | 2018-06-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz data collection from protein microcrystals at an X-ray free-electron laser.
Nat Commun, 9, 2018
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5CBR
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with the antagonist (S)-2-amino-3-(3,4-dichloro-5-(5-hydroxypyridin-3-yl)phenyl)propanoic acid at 2.0A resolution | | Descriptor: | 3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine, ACETATE ION, GLYCEROL, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors.
J.Med.Chem., 59, 2016
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6M8Z
 | | Crystal structure of human DJ-1 without a modification on Cys-106 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Shumilin, I.A, Shabalin, I.G, Shumilina, S.V, Werenskjold, C, Utepbergenov, D, Minor, W. | | Deposit date: | 2018-08-22 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A transient post-translational modification of active site cysteine alters binding properties of the parkinsonism protein DJ-1.
Biochem. Biophys. Res. Commun., 504, 2018
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8CN9
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3I9G
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6YIO
 | | CRYSTAL STRUCTURE OF FAB RG6292 IN COMPLEX WITH CD25 ECD | | Descriptor: | FAB FRAGMENT HEAVY CHAIN, FAB FRGAMENT LIGHT CHAIN, Interleukin-2 receptor subunit alpha | | Authors: | Benz, J, Koll, H, Leibrock, L. | | Deposit date: | 2020-04-01 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | CD25-T reg -depleting antibodies preserving IL-2 signaling on effector T cells enhance effector activation and antitumor immunity.
Nat Cancer, 1, 2020
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5EH0
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-27 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5EI2
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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5EI6
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | Deposit date: | 2015-10-29 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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