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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3I06
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![BU of 3i06 by Molmil](/molmil-images/mine/3i06) | Crystal structure of cruzain covalently bound to a purine nitrile | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | Deposit date: | 2009-06-24 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J.Med.Chem., 53, 2010
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3GRJ
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![BU of 3grj by Molmil](/molmil-images/mine/3grj) | |
3GSG
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![BU of 3gsg by Molmil](/molmil-images/mine/3gsg) | AmpC beta-lactamase in complex with Fragment-based Inhibitor | Descriptor: | (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Teotico, D.T, Shoichet, B.K. | Deposit date: | 2009-03-26 | Release date: | 2009-04-14 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Docking for fragment inhibitors of AmpC beta-lactamase Proc.Natl.Acad.Sci.USA, 106, 2009
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3GR2
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![BU of 3gr2 by Molmil](/molmil-images/mine/3gr2) | |
3FKV
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![BU of 3fkv by Molmil](/molmil-images/mine/3fkv) | AmpC K67R mutant complexed with benzo(b)thiophene-2-boronic acid (bzb) | Descriptor: | BENZO[B]THIOPHENE-2-BORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | Deposit date: | 2008-12-17 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis. Protein Sci., 18, 2009
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3G32
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![BU of 3g32 by Molmil](/molmil-images/mine/3g32) | CTX-M-9 class A beta-lactamase complexed with compound 6 (3G3) | Descriptor: | 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE, ... | Authors: | Chen, Y, Shoichet, B.K. | Deposit date: | 2009-02-01 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat.Chem.Biol., 5, 2009
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3G2Y
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![BU of 3g2y by Molmil](/molmil-images/mine/3g2y) | CTX-M-9 class A beta-lactamase complexed with compound 1 (GF4) | Descriptor: | 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one, Beta-lactamase CTX-M-9a, DIMETHYL SULFOXIDE | Authors: | Chen, Y, Shoichet, B.K. | Deposit date: | 2009-02-01 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Molecular docking and ligand specificity in fragment-based inhibitor discovery Nat.Chem.Biol., 5, 2009
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3GVB
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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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3GV9
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3IT9
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![BU of 3it9 by Molmil](/molmil-images/mine/3it9) | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in apo state | Descriptor: | D-alanyl-D-alanine carboxypeptidase dacC, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | Deposit date: | 2009-08-27 | Release date: | 2009-10-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli. J.Am.Chem.Soc., 131, 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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3ITA
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![BU of 3ita by Molmil](/molmil-images/mine/3ita) | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in acyl-enzyme complex with ampicillin | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, D-alanyl-D-alanine carboxypeptidase dacC, ... | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | Deposit date: | 2009-08-27 | Release date: | 2009-10-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli. J.Am.Chem.Soc., 131, 2009
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3ITB
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![BU of 3itb by Molmil](/molmil-images/mine/3itb) | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment | Descriptor: | D-alanyl-D-alanine carboxypeptidase DacC, Peptidoglycan substrate (AMV)A(FGA)K(DAL)(DAL), SULFATE ION, ... | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | Deposit date: | 2009-08-27 | Release date: | 2009-10-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli. J.Am.Chem.Soc., 131, 2009
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3FKW
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![BU of 3fkw by Molmil](/molmil-images/mine/3fkw) | AmpC K67R mutant apo structure | Descriptor: | Beta-lactamase, PHOSPHATE ION, POTASSIUM ION | Authors: | Chen, Y, McReynolds, A, Shoichet, B.K. | Deposit date: | 2008-12-17 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Re-examining the role of Lys67 in class C beta-lactamase catalysis. Protein Sci., 18, 2009
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253L
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![BU of 253l by Molmil](/molmil-images/mine/253l) | LYSOZYME | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | Deposit date: | 1997-11-10 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A relationship between protein stability and protein function. Proc.Natl.Acad.Sci.USA, 92, 1995
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254L
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![BU of 254l by Molmil](/molmil-images/mine/254l) | LYSOZYME | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | Deposit date: | 1997-11-10 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A relationship between protein stability and protein function. Proc.Natl.Acad.Sci.USA, 92, 1995
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255L
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![BU of 255l by Molmil](/molmil-images/mine/255l) | HYDROLASE | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | Deposit date: | 1997-11-10 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A relationship between protein stability and protein function. Proc.Natl.Acad.Sci.USA, 92, 1995
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6OBA
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![BU of 6oba by Molmil](/molmil-images/mine/6oba) | The beta2 adrenergic receptor bound to a negative allosteric modulator | Descriptor: | (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ... | Authors: | Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K. | Deposit date: | 2019-03-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor. Nat.Chem.Biol., 16, 2020
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1TSL
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![BU of 1tsl by Molmil](/molmil-images/mine/1tsl) | |
1TSM
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6O2P
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![BU of 6o2p by Molmil](/molmil-images/mine/6o2p) | Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR) | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | Authors: | Liu, F, Zhang, Z, Chen, J, Levit, A, Shoichet, B. | Deposit date: | 2019-02-24 | Release date: | 2019-06-26 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural identification of a hotspot on CFTR for potentiation. Science, 364, 2019
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