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5TBW
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BU of 5tbw by Molmil
Crystal structure of chlorolissoclimide bound to the yeast 80S ribosome
Descriptor: 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ...
Authors:Konst, Z.A, Szklarski, A.R, Pellegrino, S, Michalak, S.E, Meyer, M, Zanette, C, Cencic, R, Nam, S, Horne, D.A, Pelletier, J, Mobley, D.L, Yusupova, G, Yusupov, M, Vanderwal, C.D.
Deposit date:2016-09-13
Release date:2017-07-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides.
Nat Chem, 9, 2017
3HT8
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BU of 3ht8 by Molmil
5-chloro-2-methylphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: 5-chloro-2-methylphenol, Lysozyme, PHOSPHATE ION
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HTG
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BU of 3htg by Molmil
2-ethoxy-3,4-dihydro-2h-pyran in complex with T4 lysozyme L99A/M102Q
Descriptor: (2S)-2-ethoxy-3,4-dihydro-2H-pyran, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HU8
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BU of 3hu8 by Molmil
2-ethoxyphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: 2-ethoxyphenol, Lysozyme, PHOSPHATE ION
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-13
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HTB
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BU of 3htb by Molmil
2-propylphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: 2-propylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HT7
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BU of 3ht7 by Molmil
2-ethylphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: 2-ethylphenol, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HTF
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BU of 3htf by Molmil
4-chloro-1h-pyrazole in complex with T4 lysozyme L99A/M102Q
Descriptor: 4-chloro-1H-pyrazole, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HU9
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BU of 3hu9 by Molmil
Nitrosobenzene in complex with T4 lysozyme L99A/M102Q
Descriptor: Lysozyme, NITROSOBENZENE, PHOSPHATE ION
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-13
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HT9
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BU of 3ht9 by Molmil
2-methoxyphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: BETA-MERCAPTOETHANOL, Guaiacol, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HUQ
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BU of 3huq by Molmil
Thieno[3,2-b]thiophene in complex with T4 lysozyme L99A/M102Q
Descriptor: BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-15
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HUK
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BU of 3huk by Molmil
Benzylacetate in complex with T4 lysozyme L99A/M102Q
Descriptor: BETA-MERCAPTOETHANOL, Lysozyme, PHOSPHATE ION, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-14
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HT6
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BU of 3ht6 by Molmil
2-methylphenol in complex with T4 lysozyme L99A/M102Q
Descriptor: Lysozyme, PHOSPHATE ION, o-cresol
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HTD
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BU of 3htd by Molmil
(Z)-Thiophene-2-carboxaldoxime in complex with T4 lysozyme L99A/M102Q
Descriptor: (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-11
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
3HUA
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BU of 3hua by Molmil
4,5,6,7-tetrahydroindole in complex with T4 lysozyme L99A/M102Q
Descriptor: 4,5,6,7-tetrahydro-1H-indole, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Boyce, S.E, Mobley, D.L, Rocklin, G.J, Graves, A.P, Dill, K.A, Shoichet, B.K.
Deposit date:2009-06-13
Release date:2009-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site.
J.Mol.Biol., 394, 2009
2OTY
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BU of 2oty by Molmil
1,2-dichlorobenzene in complex with T4 Lysozyme L99A
Descriptor: 1,2-DICHLOROBENZENE, BETA-MERCAPTOETHANOL, Lysozyme, ...
Authors:Graves, A.P, Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
2OU0
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BU of 2ou0 by Molmil
1-methylpyrrole in complex with T4 Lysozyme L99A
Descriptor: 1-METHYL-1H-PYRROLE, Lysozyme, PHOSPHATE ION
Authors:Graves, A.P, Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
2OTZ
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BU of 2otz by Molmil
N-methylaniline in complex with T4 Lysozyme L99A
Descriptor: Lysozyme, N-METHYLANILINE, PHOSPHATE ION
Authors:Graves, A.P, Shoichet, B.K.
Deposit date:2007-02-09
Release date:2007-08-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Predicting absolute ligand binding free energies to a simple model site.
J.Mol.Biol., 371, 2007
6HHQ
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BU of 6hhq by Molmil
Crystal structure of compound C45 bound to the yeast 80S ribosome
Descriptor: (3~{R})-3-[(1~{S})-2-[(1~{S},4~{a}~{R},6~{S},7~{S},8~{a}~{R})-6,7-bis(chloranyl)-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione, 18S ribosomal RNA, 25S ribosomal RNA, ...
Authors:Pellegrino, S, Vanderwal, C.D, Yusupov, M.
Deposit date:2018-08-28
Release date:2019-02-20
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (3.10000038 Å)
Cite:Understanding the role of intermolecular interactions between lissoclimides and the eukaryotic ribosome.
Nucleic Acids Res., 47, 2019
6PLE
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BU of 6ple by Molmil
Crystal structure of MhuD R26S mutant in complex with biliverdin
Descriptor: BILIVERDINE IX ALPHA, Heme oxygenase (mycobilin-producing)
Authors:Chao, A, Goulding, C.W.
Deposit date:2019-06-30
Release date:2019-11-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of aMycobacterium tuberculosisHeme-Degrading Protein, MhuD, Variant in Complex with Its Product.
Biochemistry, 58, 2019
6URF
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BU of 6urf by Molmil
Malic enzyme from Mycobacterium tuberculosis
Descriptor: GLYCEROL, NAD-dependent malic enzyme
Authors:Cuthbert, B.J, Burley, K.H, Goulding, C.W, Mathews, E.I, Beste, D.J.
Deposit date:2019-10-23
Release date:2020-10-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural and Molecular Dynamics of Mycobacterium tuberculosis Malic Enzyme, a Potential Anti-TB Drug Target.
Acs Infect Dis., 7, 2021
7L3D
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BU of 7l3d by Molmil
T4 Lysozyme L99A - 3-iodotoluene - RT
Descriptor: 1-iodo-3-methylbenzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ...
Authors:Fischer, M, Bradford, S.Y.C.
Deposit date:2020-12-17
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7L3I
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BU of 7l3i by Molmil
T4 Lysozyme L99A - propylbenzene - RT
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Endolysin, ...
Authors:Fischer, M, Bradford, S.Y.C.
Deposit date:2020-12-17
Release date:2021-10-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
7UJX
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BU of 7ujx by Molmil
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Wych, D.C, Aoto, P.C, Wall, M.E.
Deposit date:2022-03-31
Release date:2022-12-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
7V0G
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BU of 7v0g by Molmil
Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Wych, D.C, Aoto, P.C, Wall, M.E.
Deposit date:2022-05-10
Release date:2022-12-07
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Molecular-dynamics simulation methods for macromolecular crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
6N55
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BU of 6n55 by Molmil
Crystal structure of human uridine-cytidine kinase 2 complexed with 2'-azidouridine
Descriptor: 2'-azido-2'-deoxyuridine, GLYCEROL, PHOSPHATE ION, ...
Authors:Cuthbert, B.J, Nainar, S, Spitale, R.C, Goulding, C.W.
Deposit date:2018-11-21
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.085 Å)
Cite:An optimized chemical-genetic method for cell-specific metabolic labeling of RNA.
Nat.Methods, 17, 2020

 

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