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2QZU
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BU of 2qzu by Molmil
Crystal structure of the putative sulfatase yidJ from Bacteroides fragilis. Northeast Structural Genomics Consortium target BfR123
Descriptor: Putative sulfatase yidJ
Authors:Vorobiev, S.M, Abashidze, M, Seetharaman, J, Wang, D, Cunningham, K, Maglaqui, M, Owens, L, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
Deposit date:2007-08-17
Release date:2007-09-04
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:X-ray crystal structure of the putative sulfatase yidJ from Bacteroides fragilis.
To be Published
6TOD
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BU of 6tod by Molmil
Crystal structure of the Orexin-1 receptor in complex with EMPA
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6YYK
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BU of 6yyk by Molmil
Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
Descriptor: 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ...
Authors:Brear, P, Wagstaff, J, Hyvonen, M.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Optimising crystallographic systems for structure-guided drug discovery
To Be Published
6YYF
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BU of 6yyf by Molmil
Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
Descriptor: 5-chloranyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ...
Authors:Brear, P, Wagstaff, J, Hyvonen, M.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Optimising crystallographic systems for structure-guided drug discovery
To Be Published
5E37
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BU of 5e37 by Molmil
Redox protein from Chlamydomonas reinhardtii
Descriptor: CALCIUM ION, EF-Hand domain-containing thioredoxin
Authors:Charoenwattansatien, R, Hochmal, A.K, Zinzius, K, Muto, R, Tanaka, H, Hippler, M, Kurisu, G.
Deposit date:2015-10-02
Release date:2016-06-22
Last modified:2020-02-19
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Calredoxin represents a novel type of calcium-dependent sensor-responder connected to redox regulation in the chloroplast
Nat Commun, 7, 2016
6TQ9
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BU of 6tq9 by Molmil
Crystal structure of the Orexin-1 receptor in complex with SB-408124
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
5EC9
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BU of 5ec9 by Molmil
Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2
Descriptor: 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha
Authors:Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R.
Deposit date:2015-10-20
Release date:2016-03-09
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
J.Med.Chem., 59, 2016
7MPB
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BU of 7mpb by Molmil
SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate
Descriptor: 3C-like proteinase, ASCORBIC ACID, TRIFLUOROETHANOL
Authors:Pandey, S, Malla, T.N, Stojkovic, E.A, Schmidt, M.
Deposit date:2021-05-04
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication
Biorxiv, 2021
5ED3
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BU of 5ed3 by Molmil
crystal structure of human Hint1 complexing with AP5A
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Histidine triad nucleotide-binding protein 1
Authors:Wang, J, Fang, P, Guo, M.
Deposit date:2015-10-20
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.309 Å)
Cite:Second messenger Ap4A polymerizes target protein HINT1 to transduce signals in Fc epsilon RI-activated mast cells.
Nat Commun, 10, 2019
6YYG
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BU of 6yyg by Molmil
Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
Descriptor: 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ...
Authors:Brear, P, Wagstaff, J, Hyvonen, M.
Deposit date:2020-05-05
Release date:2021-05-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimising crystallographic systems for structure-guided drug discovery
To Be Published
6Z0E
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BU of 6z0e by Molmil
HtrA1 inactive protease domain S328A with CARASIL mutation R274Q
Descriptor: CALCIUM ION, Serine protease HTRA1
Authors:Vetter, I.R, Stege, P, Ingendahl, L, Ehrmann, M.
Deposit date:2020-05-08
Release date:2021-05-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Repair strategies addressing pathogenic protein conformations
To Be Published
6Z0Y
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BU of 6z0y by Molmil
HtrA1 inactive protease domain S328A with CARASIL mutations D174R R274Q
Descriptor: SULFATE ION, Serine protease HTRA1
Authors:Vetter, I.R, Stege, P, Ingendahl, L, Ehrmann, M.
Deposit date:2020-05-11
Release date:2021-05-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Repair strategies addressing pathogenic protein conformations
To Be Published
6TO7
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BU of 6to7 by Molmil
Crystal structure of the Orexin-1 receptor in complex with suvorexant at 2.29 A resolution
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, CITRIC ACID, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-11
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
6Z0Z
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BU of 6z0z by Molmil
Human wtSTING in complex with 3',3'-c-(2'FdAMP-2'FdAMP)
Descriptor: 2'-fluoro-,3',3'-c-di-AMP, Stimulator of interferon protein
Authors:Boura, E, Smola, M.
Deposit date:2020-05-11
Release date:2021-05-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.499 Å)
Cite:Ligand Strain and Its Conformational Complexity Is a Major Factor in the Binding of Cyclic Dinucleotides to STING Protein.
Angew.Chem.Int.Ed.Engl., 60, 2021
6Z0X
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BU of 6z0x by Molmil
HtrA1 inactive protease domain S328A with CARASIL mutations D174R R274Q
Descriptor: SULFATE ION, Serine protease HTRA1
Authors:Vetter, I.R, Stege, P, Ingendahl, L, Ehrmann, M.
Deposit date:2020-05-11
Release date:2021-05-19
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Repair strategies addressing pathogenic protein conformations
To Be Published
5LH1
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BU of 5lh1 by Molmil
Low dose Thaumatin - 360-400 ms.
Descriptor: L(+)-TARTARIC ACID, Thaumatin-1
Authors:Schubert, R, Kapis, S, Heymann, M, Giquel, Y, Bourenkov, G, Schneider, T, Betzel, C, Perbandt, M.
Deposit date:2016-07-08
Release date:2016-11-09
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution.
IUCrJ, 3, 2016
2FT9
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BU of 2ft9 by Molmil
Crystal structure of axolotl (Ambystoma mexicanum) liver bile acid-binding protein bound to cholic acid
Descriptor: CHOLIC ACID, Fatty acid-binding protein 2, liver
Authors:Capaldi, S, Guariento, M, Perduca, M, Di Pietro, S.M, Santome, J.A, Monaco, H.L.
Deposit date:2006-01-24
Release date:2006-04-11
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of axolotl (Ambystoma mexicanum) liver bile acid-binding protein bound to cholic and oleic acid
Proteins, 64, 2006
6TJP
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BU of 6tjp by Molmil
Crystal structure of T7 bacteriophage portal protein, 13mer, closed valve - P212121
Descriptor: Portal protein
Authors:Fabrega-Ferrer, M, Cuervo, A, Fernandez, F.J, Machon, C, Perez-Luque, R, Pous, J, Vega, M.C, Carrascosa, J.L, Coll, M.
Deposit date:2019-11-26
Release date:2020-12-16
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (3.74 Å)
Cite:Using a partial atomic model from medium-resolution cryo-EM to solve a large crystal structure.
Acta Crystallogr D Struct Biol, 77, 2021
6TPJ
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BU of 6tpj by Molmil
Crystal structure of the Orexin-2 receptor in complex with suvorexant at 2.76 A resolution
Descriptor: AMMONIUM ION, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-13
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
8JL9
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BU of 8jl9 by Molmil
Cryo-EM structure of the human nucleosome with scFv
Descriptor: DNA (193-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ...
Authors:Oishi, T, Hatazawa, S, Kujirai, T, Kato, J, Kobayashi, Y, Ogasawara, M, Akatsu, M, Takizawa, Y, Kurumizaka, H.
Deposit date:2023-06-02
Release date:2023-10-04
Last modified:2023-11-08
Method:ELECTRON MICROSCOPY (2.65 Å)
Cite:Contributions of histone tail clipping and acetylation in nucleosome transcription by RNA polymerase II.
Nucleic Acids Res., 51, 2023
6TQ7
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BU of 6tq7 by Molmil
Crystal structure of the Orexin-1 receptor in complex with SB-334867
Descriptor: (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea, Orexin receptor type 1, ...
Authors:Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A.
Deposit date:2019-12-16
Release date:2020-01-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.6636 Å)
Cite:Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
8JLB
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BU of 8jlb by Molmil
Cryo-EM structure of the 145 bp human nucleosome containing H3.2 C110A mutant
Descriptor: DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ...
Authors:Oishi, T, Hatazawa, S, Kujirai, T, Kato, J, Kobayashi, Y, Ogasawara, M, Akatsu, M, Takizawa, Y, Kurumizaka, H.
Deposit date:2023-06-02
Release date:2023-10-04
Last modified:2023-11-08
Method:ELECTRON MICROSCOPY (2.36 Å)
Cite:Contributions of histone tail clipping and acetylation in nucleosome transcription by RNA polymerase II.
Nucleic Acids Res., 51, 2023
5LIJ
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BU of 5lij by Molmil
polyalanine chain built in bacteriophage phi812K1-420 cement protein density map
Descriptor: polyalanine chain built in bacteriophage phi812K1-420 cement protein density map
Authors:Novacek, J, Siborova, M, Benesik, M, Pantucek, R, Doskar, J, Plevka, P.
Deposit date:2016-07-14
Release date:2017-07-26
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Structure and genome release of Twort-like Myoviridae phage with a double-layered baseplate.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
8JLD
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BU of 8jld by Molmil
Cryo-EM structure of the 145 bp human nucleosome containing acetylated H3 tail
Descriptor: DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ...
Authors:Oishi, T, Hatazawa, S, Kujirai, T, Kato, J, Kobayashi, Y, Ogasawara, M, Akatsu, M, Takizawa, Y, Kurumizaka, H.
Deposit date:2023-06-02
Release date:2023-10-04
Last modified:2023-11-15
Method:ELECTRON MICROSCOPY (2.48 Å)
Cite:Contributions of histone tail clipping and acetylation in nucleosome transcription by RNA polymerase II.
Nucleic Acids Res., 51, 2023
5M3L
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BU of 5m3l by Molmil
Single-particle cryo-EM using alignment by classification (ABC): the structure of Lumbricus terrestris hemoglobin
Descriptor: Extracellular globin-2, Extracellular globin-3, Extracellular globin-4, ...
Authors:Afanasyev, P, Linnemayr-Seer, C, Ravelli, R.B.G, Matadeen, R, De Carlo, S, Alewijnse, B, Portugal, R.V, Pannu, N.S, Schatz, M, van Heel, M.
Deposit date:2016-10-15
Release date:2017-09-13
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Single-particle cryo-EM using alignment by classification (ABC): the structure of Lumbricus terrestris haemoglobin.
IUCrJ, 4, 2017

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