3GRJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3grj by Molmil](/molmil-images/mine/3grj) | |
3GSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3HU9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3HT9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3HUQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3IT9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3FKW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
3ITB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
5U5U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5u by Molmil](/molmil-images/mine/5u5u) | CcP gateless cavity | Descriptor: | ISONICOTINAMIDINE, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5y by Molmil](/molmil-images/mine/5u5y) | CcP gateless cavity | Descriptor: | 2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u60 by Molmil](/molmil-images/mine/5u60) | CcP gateless cavity | Descriptor: | (4E)-4-hydrazinylidene-1,4-dihydroquinoline, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U5Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5z by Molmil](/molmil-images/mine/5u5z) | CcP gateless cavity | Descriptor: | 4-methyl-2-phenyl-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U5V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5v by Molmil](/molmil-images/mine/5u5v) | CcP gateless cavity | Descriptor: | 1H-benzimidazol-4-amine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.222 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u61 by Molmil](/molmil-images/mine/5u61) | CcP gateless cavity | Descriptor: | 5-cyclopropyl-1H-imidazol-2-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.222 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5UG2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ug2 by Molmil](/molmil-images/mine/5ug2) | CcP gateless cavity | Descriptor: | 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Stein, R.M, Fischer, M, Shoichet, B.K. | Deposit date: | 2017-01-06 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U5W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5w by Molmil](/molmil-images/mine/5u5w) | CcP gateless cavity | Descriptor: | 3-methylquinolin-4-amine, PROTOPORPHYRIN IX CONTAINING FE, Peroxidase | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5U5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5u5x by Molmil](/molmil-images/mine/5u5x) | CcP gateless cavity | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Peroxidase, THIOPHENE-3-CARBOXIMIDAMIDE | Authors: | Fischer, M, Shoichet, B.K. | Deposit date: | 2016-12-07 | Release date: | 2017-02-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Testing inhomogeneous solvation theory in structure-based ligand discovery. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5TVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5tvn by Molmil](/molmil-images/mine/5tvn) | Crystal structure of the LSD-bound 5-HT2B receptor | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ... | Authors: | Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L. | Deposit date: | 2016-11-09 | Release date: | 2017-02-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of an LSD-Bound Human Serotonin Receptor. Cell, 168, 2017
|
|
253L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
254L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
255L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6OBA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6O2P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6O1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o1v by Molmil](/molmil-images/mine/6o1v) | Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837 | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, CHOLESTEROL, ... | Authors: | Zhang, Z, Liu, F, Chen, J, Levit, A, Shoichet, B. | Deposit date: | 2019-02-21 | Release date: | 2019-06-26 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural identification of a hotspot on CFTR for potentiation. Science, 364, 2019
|
|
3K5X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3k5x by Molmil](/molmil-images/mine/3k5x) | Crystal structure of dipeptidase from Streptomics coelicolor complexed with phosphinate pseudodipeptide L-Ala-D-Asp at 1.4A resolution. | Descriptor: | Dipeptidase, ZINC ION, phosphinate pseudodipeptide L-Ala-D-Asp | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Almo, S.C. | Deposit date: | 2009-10-08 | Release date: | 2010-01-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to human renal dipeptidase . Biochemistry, 49, 2010
|
|