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1TWS
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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:2017-10-11
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
1TWW
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND SUBSTRATE ANALOGUE PTPP, 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:2017-10-11
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
1TWZ
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND SUBSTRATE ANALOGUE PTP, FROM BACILLUS ANTHRACIS
Descriptor:DHPS, Dihydropteroate synthase, SULFATE ION, ...
Authors:Babaoglu, K., Qi, J., Lee, R.L., White, S.W.
Deposit date:2004-07-01
Release date:2004-09-14
Last modified:2018-02-14
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
1TX0
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND PRODUCT ANALOGUE PTEROIC ACID, 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:2017-10-11
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
1TX2
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DIHYDROPTEROATE SYNTHETASE, WITH BOUND INHIBITOR MANIC, 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:2017-10-11
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
2HDQ
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AMPC BETA-LACTAMASE IN COMPLEX WITH 2-CARBOXYTHIOPHENE
Descriptor:Beta-lactamase, THIOPHENE-2-CARBOXYLIC ACID
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2006-06-20
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deconstructing fragment-based inhibitor discovery
Nat.Chem.Biol., 2, 2006
2HDR
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AMPC BETA-LACTAMASE IN COMPLEX WITH 4-AMINO-3-HYDROXYBENZOIC ACID
Descriptor:Beta-lactamase, PHOSPHATE ION, 4-AMINO-3-HYDROXYBENZOIC ACID
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2006-06-20
Release date:2006-11-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Deconstructing fragment-based inhibitor discovery
Nat.Chem.Biol., 2, 2006
2HDS
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AMPC BETA-LACTAMASE IN COMPLEX WITH 4-METHANESULFONYLAMINO BENZOIC ACID
Descriptor:Beta-lactamase, SUCROSE, PHOSPHATE ION, ...
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2006-06-20
Release date:2006-11-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Deconstructing fragment-based inhibitor discovery
Nat.Chem.Biol., 2, 2006
2HDU
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AMPC BETA-LACTAMASE IN COMPLEX WITH 2-ACETAMIDOTHIOPHENE-3-CARBOXYLIC ACID
Descriptor:Beta-lactamase, 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID, POTASSIUM ION, ...
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2006-06-20
Release date:2006-11-07
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Deconstructing fragment-based inhibitor discovery
Nat.Chem.Biol., 2, 2006
2PU2
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AMPC BETA-LACTAMASE WITH BOUND PHTHALAMIDE INHIBITOR
Descriptor:Beta-lactamase, PHOSPHATE ION, 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2007-05-08
Release date:2008-04-15
Last modified:2017-10-18
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
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AMPC BETA-LACAMASE WITH BOUND COVALENT OXADIAZOLE INHIBITOR
Descriptor:Beta-lactamase, DIMETHYL SULFOXIDE, TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE, ...
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2007-05-08
Release date:2008-04-15
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
2R9W
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AMPC BETA-LACTAMASE WITH BOUND PHTHALAMIDE INHIBITOR
Descriptor:Beta-lactamase, PHOSPHATE ION, 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2007-09-13
Release date:2008-04-15
Last modified:2017-10-25
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
2R9X
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AMPC BETA-LACTAMASE WITH BOUND PHTHALAMIDE INHIBITOR
Descriptor:Beta-lactamase, PHOSPHATE ION, 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, ...
Authors:Babaoglu, K., Shoichet, B.K.
Deposit date:2007-09-13
Release date:2008-04-15
Last modified:2017-10-25
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
2P9V
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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
5UNF
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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:2018-11-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
5UNG
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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: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, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ...
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:2018-11-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
5UNH
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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:Soluble cytochrome b562,Type-2 angiotensin II receptor, 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
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:2017-05-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for selectivity and diversity in angiotensin II receptors.
Nature, 544, 2017
1Q32
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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:2011-07-13
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
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RMLC (DTDP-6-DEOXY-D-XYLO-4-HEXULOSE 3,5-EPIMERASE)STRUCTURE FROM MYCOBACTERIUM TUBERCULOSIS AND INHIBITOR DESIGN. THE APO STRUCTURE.
Descriptor:RFBC, ACETATE ION, GLYCEROL
Authors:Dong, C., Naismith, J.H., TB Structural Genomics Consortium (TBSGC)
Deposit date:2003-06-10
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel inhibitors of an emerging target in Mycobacterium tuberculosis; substituted thiazolidinones as inhibitors of dTDP-rhamnose synthesis.
Bioorg.Med.Chem.Lett., 13, 2003
6MO7
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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:2019-01-30
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
6MO8
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N-TERMINAL BROMODOMAIN OF HUMAN BRD2 IN COMPLEX WITH 4,4'-(QUINOLINE-5,7-DIYL)BIS(3,5-DIMETHYLISOXAZOLE) INHIBITOR
Descriptor:Bromodomain-containing protein 2, 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline, SULFATE ION
Authors:Lansdon, E.B., Newby, Z.E.R.
Deposit date:2018-10-04
Release date:2019-01-23
Last modified:2019-01-30
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
6MO9
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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:2019-01-30
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
6MOA
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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:Bromodomain-containing protein 2, 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, GLYCEROL
Authors:Lansdon, E.B., Newby, Z.E.R.
Deposit date:2018-10-04
Release date:2019-01-23
Last modified:2019-01-30
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
3H21
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STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE
Descriptor:Dihydropteroate synthase, (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, SULFATE ION
Authors:Yun, M.-K., White, S.W.
Deposit date:2009-04-14
Release date:2009-12-08
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
3H22
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STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE
Descriptor:Dihydropteroate synthase, 2,6-diamino-5-nitrosopyrimidin-4(3H)-one, SULFATE ION
Authors:Yun, M.-K., White, S.W.
Deposit date:2009-04-14
Release date:2009-12-08
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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