1TWZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1twz by Molmil](/molmil-images/mine/1twz) | Dihydropteroate Synthetase, With Bound Substrate Analogue PtP, From Bacillus anthracis | Descriptor: | DHPS, Dihydropteroate synthase, PTERIN-6-YL-METHYL-MONOPHOSPHATE, ... | Authors: | Babaoglu, K, Qi, J, Lee, R.L, White, S.W. | Deposit date: | 2004-07-01 | Release date: | 2004-09-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design. STRUCTURE, 12, 2004
|
|
1TWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tws by Molmil](/molmil-images/mine/1tws) | Dihydropteroate Synthetase From Bacillus anthracis | Descriptor: | DHPS, Dihydropteroate synthase, SULFATE ION | Authors: | Babaoglu, K, Qi, J, Lee, R.E, White, S.W. | Deposit date: | 2004-07-01 | Release date: | 2004-09-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design. STRUCTURE, 12, 2004
|
|
1TX2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tx2 by Molmil](/molmil-images/mine/1tx2) | Dihydropteroate Synthetase, With Bound Inhibitor MANIC, From Bacillus anthracis | Descriptor: | 6-METHYLAMINO-5-NITROISOCYTOSINE, DHPS, Dihydropteroate synthase, ... | Authors: | Babaoglu, K, Qi, J, Lee, R.E, White, S.W. | Deposit date: | 2004-07-01 | Release date: | 2004-09-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design. STRUCTURE, 12, 2004
|
|
2R9W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r9w by Molmil](/molmil-images/mine/2r9w) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
2PU2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pu2 by Molmil](/molmil-images/mine/2pu2) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-05-08 | Release date: | 2008-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
2PU4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pu4 by Molmil](/molmil-images/mine/2pu4) | |
2R9X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2r9x by Molmil](/molmil-images/mine/2r9x) | AmpC beta-lactamase with bound Phthalamide inhibitor | Descriptor: | 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ... | Authors: | Babaoglu, K, Shoichet, B.K. | Deposit date: | 2007-09-13 | Release date: | 2008-04-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. J.Med.Chem., 51, 2008
|
|
1TWW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tww by Molmil](/molmil-images/mine/1tww) | Dihydropteroate Synthetase, With Bound Substrate Analogue PtPP, From Bacillus anthracis | Descriptor: | 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE, DHPS, Dihydropteroate synthase, ... | Authors: | Babaoglu, K, Qi, J, Lee, R.E, White, S.W. | Deposit date: | 2004-07-01 | Release date: | 2004-09-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design. STRUCTURE, 12, 2004
|
|
1TX0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1tx0 by Molmil](/molmil-images/mine/1tx0) | Dihydropteroate Synthetase, With Bound Product Analogue Pteroic Acid, From Bacillus anthracis | Descriptor: | DHPS, Dihydropteroate synthase, PTEROIC ACID, ... | Authors: | Babaoglu, K, Qi, J, Lee, R.E, White, S.W. | Deposit date: | 2004-07-01 | Release date: | 2004-09-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of 7,8-Dihydropteroate Synthase from Bacillus anthracis; Mechanism and Novel Inhibitor Design. STRUCTURE, 12, 2004
|
|
2HDR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hdr by Molmil](/molmil-images/mine/2hdr) | |
2HDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hdq by Molmil](/molmil-images/mine/2hdq) | |
2HDS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hds by Molmil](/molmil-images/mine/2hds) | |
2HDU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2hdu by Molmil](/molmil-images/mine/2hdu) | |
2P9V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p9v by Molmil](/molmil-images/mine/2p9v) | Structure of AmpC beta-lactamase with cross-linked active site after exposure to small molecule inhibitor | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Babaoglu, K, Wyrembak, P.N, Pelto, R.B, Shoichet, B.K, Pratt, R.F. | Deposit date: | 2007-03-26 | Release date: | 2007-08-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | O-Aryloxycarbonyl Hydroxamates: New beta-Lactamase Inhibitors That Cross-Link the Active Site. J.Am.Chem.Soc., 129, 2007
|
|
5UNH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unh by Molmil](/molmil-images/mine/5unh) | Synchrotron structure of human angiotensin II type 2 receptor in complex with compound 2 (N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'- biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide) | Descriptor: | N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide, Soluble cytochrome b562,Type-2 angiotensin II receptor | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | Deposit date: | 2017-01-30 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors. Nature, 544, 2017
|
|
5UNG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ung by Molmil](/molmil-images/mine/5ung) | XFEL structure of human angiotensin II type 2 receptor (Orthorhombic form) in complex with compound 1 (N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl] methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide) | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of Type-2 angiotensin II receptor and Soluble cytochrome b562, N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide, ... | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | Deposit date: | 2017-01-30 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors. Nature, 544, 2017
|
|
5UNF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5unf by Molmil](/molmil-images/mine/5unf) | XFEL structure of human angiotensin II type 2 receptor (Monoclinic form) in complex with compound 1 (N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]) | Descriptor: | Chimera protein of Type-2 angiotensin II receptor and Soluble cytochrome b562, N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide | Authors: | Zhang, H, Han, G.W, Batyuk, A, Ishchenko, A, White, K.L, Patel, N, Sadybekov, A, Zamlynny, B, Rudd, M.T, Hollenstein, K, Tolstikova, A, White, T.A, Hunter, M.S, Weierstall, U, Liu, W, Babaoglu, K, Moore, E.L, Katz, R.D, Shipman, J.M, Garcia-Calvo, M, Sharma, S, Sheth, P, Soisson, S.M, Stevens, R.C, Katritch, V, Cherezov, V. | Deposit date: | 2017-01-30 | Release date: | 2017-04-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for selectivity and diversity in angiotensin II receptors. Nature, 544, 2017
|
|
1Q32
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q32 by Molmil](/molmil-images/mine/1q32) | Crystal Structure Analysis of the Yeast Tyrosyl-DNA Phosphodiesterase | Descriptor: | tyrosyl-DNA phosphodiesterase | Authors: | He, X, Babaoglu, K, Price, A, Nitiss, K.C, Nitiss, J.L, White, S.W. | Deposit date: | 2003-07-28 | Release date: | 2004-09-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mutation of a conserved active site residue converts tyrosyl-DNA phosphodiesterase I into a DNA topoisomerase I-dependent poison J.Mol.Biol., 372, 2007
|
|
1PM7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pm7 by Molmil](/molmil-images/mine/1pm7) | |
8GK7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gk7 by Molmil](/molmil-images/mine/8gk7) | MsbA bound to cerastecin C | Descriptor: | 2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid, Lipid A export ATP-binding/permease protein MsbA, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Chen, Y, Klein, D. | Deposit date: | 2023-03-17 | Release date: | 2024-04-24 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Cerastecins inhibit membrane lipooligosaccharide transport in drug-resistant Acinetobacter baumannii. Nat Microbiol, 9, 2024
|
|
6MOA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6moa by Molmil](/molmil-images/mine/6moa) | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | Descriptor: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.271 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
|
|
6MO7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mo7 by Molmil](/molmil-images/mine/6mo7) | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | Descriptor: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
|
|
6MO9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mo9 by Molmil](/molmil-images/mine/6mo9) | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | Descriptor: | Bromodomain-containing protein 2, N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
|
|
6MO8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mo8 by Molmil](/molmil-images/mine/6mo8) | N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor | Descriptor: | 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline, Bromodomain-containing protein 2, SULFATE ION | Authors: | Lansdon, E.B, Newby, Z.E.R. | Deposit date: | 2018-10-04 | Release date: | 2019-01-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor. Bioorg. Med. Chem., 27, 2019
|
|
4ZJC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zjc by Molmil](/molmil-images/mine/4zjc) | Structures of the human OX1 orexin receptor bound to selective and dual antagonists | Descriptor: | OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase | Authors: | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M. | Deposit date: | 2015-04-29 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.832 Å) | Cite: | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors. Nat.Struct.Mol.Biol., 23, 2016
|
|