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7WHK
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BU of 7whk by Molmil
The state 3 complex structure of Omicron spike with Bn03 (2-up RBD, 5 nanobodies)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Bn03_nano1, Bn03_nano2, ...
Authors:Zhan, W.Q, Zhang, X, Chen, Z.G, Sun, L.
Deposit date:2021-12-30
Release date:2022-05-11
Method:ELECTRON MICROSCOPY (3.01 Å)
Cite:Broad neutralization of SARS-CoV-2 variants by an inhalable bispecific single-domain antibody.
Cell, 185, 2022
7WHI
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BU of 7whi by Molmil
The state 2 complex structure of Omicron spike with Bn03 (2-up RBD, 4 nanobodies)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Bn03_nano1, Bn03_nano2, ...
Authors:Zhan, W.Q, Zhang, X, Chen, Z.G, Sun, L.
Deposit date:2021-12-30
Release date:2022-05-11
Method:ELECTRON MICROSCOPY (2.93 Å)
Cite:Broad neutralization of SARS-CoV-2 variants by an inhalable bispecific single-domain antibody.
Cell, 185, 2022
8OS5
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BU of 8os5 by Molmil
Crystal structure of the Factor XII heavy chain reveals an interlocking dimer with a FnII to kringle domain interaction
Descriptor: Coagulation factor XII-Mie
Authors:Li, C, Saleem, M, Kaira, B.G, Brown, A, Wilson, C, Philippou, H, Emsley, J.
Deposit date:2023-04-18
Release date:2024-03-27
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Factor XII and kininogen asymmetric assembly with gC1qR/C1QBP/P32 is governed by allostery.
Blood, 136, 2020
6KVV
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BU of 6kvv by Molmil
Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION, ...
Authors:Li, C, Wan, Q.
Deposit date:2019-09-05
Release date:2021-07-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism
To Be Published
6KWE
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BU of 6kwe by Molmil
Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION
Authors:Li, C, Wan, Q.
Deposit date:2019-09-06
Release date:2021-07-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes : implications for the catalytic mechanism
To Be Published
6KWH
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BU of 6kwh by Molmil
Crystal Structure Analysis of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
Authors:Li, C, Wan, Q.
Deposit date:2019-09-06
Release date:2021-07-14
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism
To Be Published
6JZP
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BU of 6jzp by Molmil
Crystal Structures of Endo-beta-1,4-xylanase II Complexed with Xylotriose
Descriptor: Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION
Authors:Li, C, Wan, Q.
Deposit date:2019-05-03
Release date:2020-05-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism
To Be Published
6K9X
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BU of 6k9x by Molmil
Crystal Structure Analysis of Protein
Descriptor: Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
Authors:Li, C, Wan, Q.
Deposit date:2019-06-18
Release date:2021-04-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism
Acta Crystallographica Section D-Biological Crystallography, D70, 2014
5O64
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BU of 5o64 by Molmil
From macrocrystals to microcrystals: a strategy for membrane protein serial crystallography
Descriptor: 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ...
Authors:Dods, R, Baath, P, Branden, G, Neutze, R.
Deposit date:2017-06-05
Release date:2017-08-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:From Macrocrystals to Microcrystals: A Strategy for Membrane Protein Serial Crystallography.
Structure, 25, 2017
7AQE
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BU of 7aqe by Molmil
Structure of SARS-CoV-2 Main Protease bound to UNC-2327
Descriptor: 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Guenther, S, Reinke, P, Meents, A.
Deposit date:2020-10-21
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7OFU
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BU of 7ofu by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester
Descriptor: CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ...
Authors:Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-09-18
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFS
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BU of 7ofs by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol
Descriptor: 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
7OFT
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BU of 7oft by Molmil
Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde
Descriptor: CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ...
Authors:Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C.
Deposit date:2021-05-05
Release date:2021-05-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
8IF5
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BU of 8if5 by Molmil
AFB1-AF26 APTAMER COMPLEX
Descriptor: AFB1 DNA aptamer (26-MER), AFLATOXIN B1
Authors:Xu, G.H, Wang, C, Li, C.G.
Deposit date:2023-02-17
Release date:2023-07-19
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural basis for high-affinity recognition of aflatoxin B1 by a DNA aptamer.
Nucleic Acids Res., 51, 2023
3LNJ
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BU of 3lnj by Molmil
Crystal structure of human MDM2 in complex with D-peptide inhibitor (DPMI-alpha)
Descriptor: CHLORIDE ION, D-peptide inhibitor, E3 ubiquitin-protein ligase Mdm2, ...
Authors:Pazgier, M, Lu, W.
Deposit date:2010-02-02
Release date:2010-03-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A left-handed solution to peptide inhibition of the p53-MDM2 interaction.
Angew.Chem.Int.Ed.Engl., 49, 2010
6CHM
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BU of 6chm by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide
Descriptor: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide, Phosphopantetheine adenylyltransferase, SULFATE ION
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
6CHP
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BU of 6chp by Molmil
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate
Descriptor: Phosphopantetheine adenylyltransferase, SULFATE ION, TETRAETHYLENE GLYCOL, ...
Authors:Mamo, M, Appleton, B.A.
Deposit date:2018-02-22
Release date:2018-04-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
8XGY
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BU of 8xgy by Molmil
Crystal structure of human Golgi resident glutaminyl cyclase in complex with (R,Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((1-acetylpyrrolidin-3-yl)oxy)indolin-2-one
Descriptor: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
Authors:Li, G.-B, Wang, X.-Y.
Deposit date:2023-12-16
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGT
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BU of 8xgt by Molmil
Crystal structure of human secretory glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one
Descriptor: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
Authors:Li, G.-B, Wang, X.-Y.
Deposit date:2023-12-15
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.813 Å)
Cite:X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGB
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BU of 8xgb by Molmil
Crystal structure of human secretory glutaminyl cyclase in complex with (S)-1-(1H-benzo[d]imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
Descriptor: (5~{S})-1-(3~{H}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one, Glutaminyl-peptide cyclotransferase, ZINC ION
Authors:Li, G.-B, Wang, X.-Y.
Deposit date:2023-12-15
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XGA
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BU of 8xga by Molmil
Crystal structure of human Golgi resident glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
Descriptor: (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase-like protein, ZINC ION
Authors:Li, G.-B, Wang, X.-Y.
Deposit date:2023-12-15
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (3.537 Å)
Cite:X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
8XFV
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BU of 8xfv by Molmil
Crystal structure of human Golgi resident glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-(piperidin-4-yloxy)indolin-2-one
Descriptor: 3-(1~{H}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{H}-indol-2-one, Glutaminyl-peptide cyclotransferase-like protein, ZINC ION
Authors:Li, G.-B, Wang, X.-Y.
Deposit date:2023-12-14
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
J.Med.Chem., 67, 2024
3ML9
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BU of 3ml9 by Molmil
Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04691502 through Structure Based Drug Design
Descriptor: 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Authors:Knighton, D.R.
Deposit date:2010-04-16
Release date:2010-06-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
3CVC
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BU of 3cvc by Molmil
Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization
Descriptor: COPPER (II) ION, MAGNESIUM ION, Plastocyanin
Authors:Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C.
Deposit date:2008-04-18
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Regulation of protein function: crystal packing interfaces and conformational dimerization.
Biochemistry, 47, 2008
3CVD
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BU of 3cvd by Molmil
Regulation of Protein Function: Crystal Packing Interfaces and Conformational Dimerization
Descriptor: COPPER (I) ION, Plastocyanin, ZINC ION
Authors:Crowley, P.B, Matias, P.M, Mi, H, Firbank, S.J, Banfield, M.J, Dennison, C.
Deposit date:2008-04-18
Release date:2008-07-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Regulation of protein function: crystal packing interfaces and conformational dimerization.
Biochemistry, 47, 2008

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