3HT7
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![BU of 3ht7 by Molmil](/molmil-images/mine/3ht7) | 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
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3HTF
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![BU of 3htf by Molmil](/molmil-images/mine/3htf) | 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
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3HTB
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![BU of 3htb by Molmil](/molmil-images/mine/3htb) | 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
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3HU9
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![BU of 3hu9 by Molmil](/molmil-images/mine/3hu9) | 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
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3HT9
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![BU of 3ht9 by Molmil](/molmil-images/mine/3ht9) | 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
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4PLV
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![BU of 4plv by Molmil](/molmil-images/mine/4plv) | Crystal structure of ancestral apicomplexan malate dehydrogenase with lactate. | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, malate dehydrogenase | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | Deposit date: | 2014-05-19 | Release date: | 2014-07-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases. Elife, 3, 2014
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3HUQ
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![BU of 3huq by Molmil](/molmil-images/mine/3huq) | 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
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3HUK
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![BU of 3huk by Molmil](/molmil-images/mine/3huk) | 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
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3HT6
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![BU of 3ht6 by Molmil](/molmil-images/mine/3ht6) | 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
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3HTD
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![BU of 3htd by Molmil](/molmil-images/mine/3htd) | (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
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3J08
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![BU of 3j08 by Molmil](/molmil-images/mine/3j08) | |
4QQV
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![BU of 4qqv by Molmil](/molmil-images/mine/4qqv) | Extracellular domains of mouse IL-3 beta receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-3 receptor class 2 subunit beta | Authors: | Jackson, C.J, Young, I.G, Murphy, J.M, Carr, P.D, Ewens, C.L, Dai, J, Ollis, D.L. | Deposit date: | 2014-06-30 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.45 Å) | Cite: | Crystal structure of the mouse interleukin-3 beta-receptor: insights into interleukin-3 binding and receptor activation. Biochem.J., 463, 2014
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4R5K
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![BU of 4r5k by Molmil](/molmil-images/mine/4r5k) | Crystal structure of the DnaK C-terminus (Dnak-SBD-B) | Descriptor: | CALCIUM ION, Chaperone protein DnaK, SULFATE ION | Authors: | Leu, J.I, Zhang, P, Murphy, M.E, Marmorstein, R, George, D.L. | Deposit date: | 2014-08-21 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7469 Å) | Cite: | Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket. Acs Chem.Biol., 9, 2014
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4R5J
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![BU of 4r5j by Molmil](/molmil-images/mine/4r5j) | Crystal structure of the DnaK C-terminus (Dnak-SBD-A) | Descriptor: | CALCIUM ION, Chaperone protein DnaK, PHOSPHATE ION | Authors: | Leu, J.I, Zhang, P, Murphy, M.E, Marmorstein, R, George, D.L. | Deposit date: | 2014-08-21 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.361 Å) | Cite: | Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket. Acs Chem.Biol., 9, 2014
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7T7S
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![BU of 7t7s by Molmil](/molmil-images/mine/7t7s) | R-27 in Complex with S. aureus DHFR and tricyclic-NADPH (tNADPH) | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... | Authors: | Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L. | Deposit date: | 2021-12-15 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus. Plos Comput.Biol., 18, 2022
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7T7Q
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![BU of 7t7q by Molmil](/molmil-images/mine/7t7q) | R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... | Authors: | Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L. | Deposit date: | 2021-12-15 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus. Plos Comput.Biol., 18, 2022
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4R5L
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![BU of 4r5l by Molmil](/molmil-images/mine/4r5l) | Crystal structure of the DnaK C-terminus (Dnak-SBD-C) | Descriptor: | CALCIUM ION, Chaperone protein DnaK, PHOSPHATE ION, ... | Authors: | Leu, J.I, Zhang, P, Murphy, M.E, Marmorstein, R, George, D.L. | Deposit date: | 2014-08-21 | Release date: | 2014-09-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9701 Å) | Cite: | Structural Basis for the Inhibition of HSP70 and DnaK Chaperones by Small-Molecule Targeting of a C-Terminal Allosteric Pocket. Acs Chem.Biol., 9, 2014
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4P93
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![BU of 4p93 by Molmil](/molmil-images/mine/4p93) | Structure of Dienelactone Hydrolase at 1.85 A resolution crystallised in the C2 space group | Descriptor: | Carboxymethylenebutenolidase | Authors: | Porter, J.L, Carr, P.D, Collyer, C.A, Ollis, D.L. | Deposit date: | 2014-04-02 | Release date: | 2014-07-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing. Acta Crystallogr.,Sect.F, 70, 2014
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4PLH
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![BU of 4plh by Molmil](/molmil-images/mine/4plh) | Crystal structure of ancestral apicomplexan malate dehydrogenase with oxamate. | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID, SODIUM ION, ... | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | Deposit date: | 2014-05-16 | Release date: | 2014-07-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases. Elife, 3, 2014
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4P92
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![BU of 4p92 by Molmil](/molmil-images/mine/4p92) | Crystal structure of dienelactone hydrolase C123S mutant at 1.65 A resolution | Descriptor: | Carboxymethylenebutenolidase, SULFATE ION | Authors: | Porter, J.L, Carr, P.D, Collyer, C.A, Ollis, D.L. | Deposit date: | 2014-04-02 | Release date: | 2014-07-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing. Acta Crystallogr.,Sect.F, 70, 2014
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3J09
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![BU of 3j09 by Molmil](/molmil-images/mine/3j09) | |
3K83
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![BU of 3k83 by Molmil](/molmil-images/mine/3k83) | Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase | Descriptor: | 1-DODECANOL, 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
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3K7F
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![BU of 3k7f by Molmil](/molmil-images/mine/3k7f) | Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase' | Descriptor: | 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, Fatty-acid amide hydrolase 1, ... | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
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3J9O
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![BU of 3j9o by Molmil](/molmil-images/mine/3j9o) | CryoEM structure of a type VI secretion system | Descriptor: | Intracellular growth locus protein A, Intracellular growth locus protein B | Authors: | Clemens, D.L, Ge, P, Lee, B.-Y, Horwitz, M.A, Zhou, Z.H. | Deposit date: | 2015-02-11 | Release date: | 2015-03-18 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Atomic Structure of T6SS Reveals Interlaced Array Essential to Function. Cell(Cambridge,Mass.), 160, 2015
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3KG6
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![BU of 3kg6 by Molmil](/molmil-images/mine/3kg6) | |