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7Q1M
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BU of 7q1m by Molmil
Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F.
Deposit date:2021-10-20
Release date:2022-11-16
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
7PR6
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BU of 7pr6 by Molmil
Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727
Descriptor: (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase
Authors:Wu, L, Armstrong, Z, Davies, G.J.
Deposit date:2021-09-20
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
7Q1N
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BU of 7q1n by Molmil
Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F.
Deposit date:2021-10-20
Release date:2022-11-16
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
7Q1P
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BU of 7q1p by Molmil
Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F.
Deposit date:2021-10-20
Release date:2022-11-16
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
3VD4
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BU of 3vd4 by Molmil
E. coli (lacZ) beta-galactosidase (N460D) in complex with IPTG
Descriptor: 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-galactosidase, DIMETHYL SULFOXIDE, ...
Authors:Wheatley, R.W, Kappelhoff, J.C, Hahn, J.N, Dugdale, M.L, Dutkoski, M.J, Tamman, S.D, Fraser, M.E, Huber, R.E.
Deposit date:2012-01-04
Release date:2012-04-11
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Substitution for Asn460 cripples {beta}-galactosidase (Escherichia coli) by increasing substrate affinity and decreasing transition state stability.
Arch.Biochem.Biophys., 521, 2012
7Q5C
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BU of 7q5c by Molmil
Crystal structure of OmpG in space group 96
Descriptor: Outer membrane porin G, SODIUM ION, TETRAETHYLENE GLYCOL, ...
Authors:Nguyen, T.T.M, Khan, A.R, Barringer, R, McManus, J.J, Race, P.R.
Deposit date:2021-11-03
Release date:2022-11-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.717 Å)
Cite:Experimental phase diagrams to optimise OmpG
To Be Published
3VR8
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BU of 3vr8 by Molmil
Mitochondrial rhodoquinol-fumarate reductase from the parasitic nematode Ascaris suum
Descriptor: 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione, Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Shimizu, H, Shiba, T, Inaoka, D.K, Osanai, A, Kita, K, Sakamoto, K, Harada, S.
Deposit date:2012-04-07
Release date:2012-07-11
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Crystal structure of mitochondrial quinol-fumarate reductase from the parasitic nematode Ascaris suum
J.Biochem., 151, 2012
3Q6S
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BU of 3q6s by Molmil
The crystal structure of the heterochromatin protein 1 beta chromoshadow domain complexed with a peptide from Shugoshin 1
Descriptor: Chromobox protein homolog 1, Shugoshin-like 1
Authors:Brautigam, C.A, Chaudhary, J, Yu, H.
Deposit date:2011-01-03
Release date:2011-12-14
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Mitotic centromeric targeting of HP1 and its binding to Sgo1 are dispensable for sister-chromatid cohesion in human cells.
Mol Biol Cell, 22, 2011
3VI0
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BU of 3vi0 by Molmil
Crystal structure of the O intermediate of the L93A mutant of bacteriorhodopsin
Descriptor: 2,3-DI-PHYTANYL-GLYCEROL, 3-O-sulfo-beta-D-galactopyranose-(1-6)-alpha-D-mannopyranose-(1-2)-alpha-D-glucopyranose, Bacteriorhodopsin, ...
Authors:Kouyama, T, Zhang, J.
Deposit date:2011-09-13
Release date:2012-06-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the O intermediate of the Leu93Ala mutant of bacteriorhodopsin
Proteins, 80, 2012
3QBG
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BU of 3qbg by Molmil
Anion-free blue form of pharaonis halorhodopsin
Descriptor: BACTERIORUBERIN, Halorhodopsin, RETINAL, ...
Authors:Kouyama, T, Kanada, S.
Deposit date:2011-01-13
Release date:2011-08-31
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of an O-like blue form and an anion-free yellow form of pharaonis halorhodopsin
J.Mol.Biol., 413, 2011
7Q1O
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BU of 7q1o by Molmil
Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
Authors:Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F.
Deposit date:2021-10-20
Release date:2022-11-16
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
3QE7
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BU of 3qe7 by Molmil
Crystal Structure of Uracil Transporter--UraA
Descriptor: URACIL, Uracil permease, nonyl beta-D-glucopyranoside
Authors:Lu, F.R, Li, S, Yan, N.
Deposit date:2011-01-20
Release date:2011-03-23
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.781 Å)
Cite:Structure and mechanism of the uracil transporter UraA
Nature, 472, 2011
3QI3
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BU of 3qi3 by Molmil
Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691
Descriptor: 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Hou, J, Xu, J, Liu, M, Zhao, R, Lou, H, Ke, H.
Deposit date:2011-01-26
Release date:2011-04-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic Acid, and role of the invariant glutamine.
Plos One, 6, 2011
7Q4W
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BU of 7q4w by Molmil
CryoEM structure of electron bifurcating Fe-Fe hydrogenase HydABC complex A. woodii in the oxidised state
Descriptor: FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ...
Authors:Kumar, A, Saura, P, Poeverlein, M.C, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M.
Deposit date:2021-11-02
Release date:2023-02-15
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (3.78 Å)
Cite:Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
J.Am.Chem.Soc., 145, 2023
7Q4V
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BU of 7q4v by Molmil
Electron bifurcating hydrogenase - HydABC from A. woodii
Descriptor: FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ...
Authors:Katsyv, A, Kumar, A, Saura, P, Poeverlein, M.C, Freibert, S.A, Stripp, S, Jain, S, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M.
Deposit date:2021-11-02
Release date:2023-02-22
Last modified:2023-03-29
Method:ELECTRON MICROSCOPY (4.7 Å)
Cite:Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
J.Am.Chem.Soc., 145, 2023
3VVK
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BU of 3vvk by Molmil
An M-like Reaction State of the azide-bound purple form of pharaonis halorhodopsin
Descriptor: 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, AZIDE ION, BACTERIORUBERIN, ...
Authors:Kouyama, T, Nakanishi, T.
Deposit date:2012-07-26
Release date:2013-06-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Large deformation of helix F during the photoreaction cycle of Pharaonis halorhodopsin in complex with azide
Biophys.J., 104, 2013
3QU3
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BU of 3qu3 by Molmil
Crystal structure of IRF-7 DBD apo form
Descriptor: 1,2-ETHANEDIOL, Interferon regulatory factor 7, SODIUM ION
Authors:De Ioannes, P.E, Escalante, C.R, Aggarwal, A.K.
Deposit date:2011-02-23
Release date:2011-06-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structures of apo IRF-3 and IRF-7 DNA binding domains: effect of loop L1 on DNA binding.
Nucleic Acids Res., 39, 2011
3VZM
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BU of 3vzm by Molmil
Crystal structure of the Bacillus circulans endo-beta-(1,4)-xylanase (BcX) E172H mutant with Glu78 covalently bonded to 2-deoxy-2-fluoro-xylobiose
Descriptor: Endo-1,4-beta-xylanase, beta-D-xylopyranose-(1-4)-1,5-anhydro-2-deoxy-2-fluoro-D-xylitol
Authors:Ludwiczek, M.L, D'Angelo, I, Yalloway, G.N, Okon, M, Nielsen, J.E, Strynadka, N.C, Withers, S.G, McIntosh, L.P.
Deposit date:2012-10-15
Release date:2013-05-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Strategies for modulating the pH-dependent activity of a family 11 glycoside hydrolase
Biochemistry, 52, 2013
3VXD
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BU of 3vxd by Molmil
Crystal structure of unsaturated glucuronyl hydrolase mutant D115N from Streptcoccus agalactiae
Descriptor: Putative uncharacterized protein gbs1889, SULFATE ION
Authors:Nakamichi, Y, Maruyama, Y, Mikami, B, Hashimoto, W, Murata, K.
Deposit date:2012-09-11
Release date:2012-10-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of unsaturated glucuronyl hydrolase mutant D115N from Streptcoccus agalactiae
To be Published
3QXQ
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BU of 3qxq by Molmil
Structure of the bacterial cellulose synthase subunit Z in complex with cellopentaose
Descriptor: Endoglucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose
Authors:Zimmer, J.
Deposit date:2011-03-02
Release date:2011-03-30
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Apo- and cellopentaose-bound structures of the bacterial cellulose synthase subunit BcsZ.
J.Biol.Chem., 286, 2011
3VZJ
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BU of 3vzj by Molmil
Crystal structure of the Bacillus circulans endo-beta-(1,4)-xylanase (BcX) E172H mutant
Descriptor: Endo-1,4-beta-xylanase, SULFATE ION
Authors:Ludwiczek, M.L, D'Angelo, I, Yalloway, G.N, Okon, M, Nielsen, J.E, Strynadka, N.C, Withers, S.G, McIntosh, L.P.
Deposit date:2012-10-14
Release date:2013-05-08
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Strategies for modulating the pH-dependent activity of a family 11 glycoside hydrolase
Biochemistry, 52, 2013
3WIY
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BU of 3wiy by Molmil
Crystal structure of Mcl-1 in complex with compound 10
Descriptor: 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1
Authors:Sogabe, S, Igaki, S, Hayano, Y.
Deposit date:2013-09-26
Release date:2013-11-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
7QJ5
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BU of 7qj5 by Molmil
Structure of recombinant human gamma-Tubulin Ring Complex (spokes 1-14)
Descriptor: Gamma-tubulin complex component 2, Gamma-tubulin complex component 3, Gamma-tubulin complex component 4, ...
Authors:Zupa, E, Pfeffer, S.
Deposit date:2021-12-16
Release date:2022-01-26
Last modified:2024-07-17
Method:ELECTRON MICROSCOPY (8.7 Å)
Cite:Modular assembly of the principal microtubule nucleator gamma-TuRC.
Nat Commun, 13, 2022
3WPD
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BU of 3wpd by Molmil
Crystal structure of horse TLR9 in complex with inhibitory DNA4084
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-D(*CP*CP*TP*GP*GP*AP*TP*GP*GP*G)-3'), ...
Authors:Ohto, U, Tanji, H, Shimizu, T.
Deposit date:2014-01-11
Release date:2015-02-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structural basis of CpG and inhibitory DNA recognition by Toll-like receptor 9
Nature, 520, 2015
3QU6
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BU of 3qu6 by Molmil
Crystal structure of IRF-3 DBD free form
Descriptor: CHLORIDE ION, IRF3 protein, SODIUM ION, ...
Authors:De Ioannes, P.E, Escalante, C.R, Aggarwal, A.K.
Deposit date:2011-02-23
Release date:2011-06-01
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of apo IRF-3 and IRF-7 DNA binding domains: effect of loop L1 on DNA binding.
Nucleic Acids Res., 39, 2011

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