5G0C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g0c by Molmil](/molmil-images/mine/5g0c) | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | Descriptor: | CARBONIC ANHYDRASE 2, ETHANOL, SODIUM ION, ... | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | Deposit date: | 2016-03-17 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C. J.Med.Chem., 59, 2016
|
|
5ETM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etm by Molmil](/molmil-images/mine/5etm) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etn by Molmil](/molmil-images/mine/5etn) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etk by Molmil](/molmil-images/mine/5etk) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5eto by Molmil](/molmil-images/mine/5eto) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etl by Molmil](/molmil-images/mine/5etl) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution | Descriptor: | 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etv by Molmil](/molmil-images/mine/5etv) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.72 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ets by Molmil](/molmil-images/mine/5ets) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.95 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ett by Molmil](/molmil-images/mine/5ett) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.55 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etq by Molmil](/molmil-images/mine/5etq) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.96 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etp by Molmil](/molmil-images/mine/5etp) | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.05 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5ETR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5etr by Molmil](/molmil-images/mine/5etr) | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.32 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CHLORIDE ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-18 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
|
|
5FNL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fnl by Molmil](/molmil-images/mine/5fnl) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
5FNG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fng by Molmil](/molmil-images/mine/5fng) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
5FNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fnk by Molmil](/molmil-images/mine/5fnk) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, ACETIC ACID, CARBONIC ANHYDRASE 2, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-11-15 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
5FLT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5flt by Molmil](/molmil-images/mine/5flt) | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | Descriptor: | 3-phenoxybenzoic acid, GLYCEROL, HUMAN CARBONIC ANHYDRASE 2, ... | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | Deposit date: | 2015-10-28 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
|
|
5G4Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g4z by Molmil](/molmil-images/mine/5g4z) | Structural basis for carboxylic acid recognition by a Cache chemosensory domain. | Descriptor: | Methyl-accepting chemotaxis sensory transducer with Cache sensor, TRIETHYLENE GLYCOL, UNKNOWN LIGAND | Authors: | Brewster, J, McKellar, J.L.O, Newman, J, Peat, T.S, Gerth, M.L. | Deposit date: | 2016-05-18 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for ligand recognition by a Cache chemosensory domain that mediates carboxylate sensing in Pseudomonas syringae. Sci Rep, 6, 2016
|
|
5G4Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5g4y by Molmil](/molmil-images/mine/5g4y) | Structural basis for carboxylic acid recognition by a Cache chemosensory domain. | Descriptor: | Methyl-accepting chemotaxis sensory transducer with Cache sensor, UNKNOWN LIGAND | Authors: | Brewster, J, McKellar, J.L.O, Newman, J, Peat, T.S, Gerth, M.L. | Deposit date: | 2016-05-18 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for ligand recognition by a Cache chemosensory domain that mediates carboxylate sensing in Pseudomonas syringae. Sci Rep, 6, 2016
|
|
7K09
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k09 by Molmil](/molmil-images/mine/7k09) | Puromycin N-acetyltransferase in complex with acetyl-CoA | Descriptor: | ACETYL COENZYME *A, Puromycin N-acetyltransferase | Authors: | Caputo, A.T, Newman, J, Adams, T.E, Peat, T.S. | Deposit date: | 2020-09-03 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.313 Å) | Cite: | Structure-guided selection of puromycin N-acetyltransferase mutants with enhanced selection stringency for deriving mammalian cell lines expressing recombinant proteins. Sci Rep, 11, 2021
|
|
7SWR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7swr by Molmil](/molmil-images/mine/7swr) | Crystal structure of the chromoprotein gfasPurple | Descriptor: | CHLORIDE ION, Chromoprotein gfasPurple | Authors: | Caputo, A.T, Newman, J, Peat, T.S, Scott, C, Ahmed, H. | Deposit date: | 2021-11-21 | Release date: | 2022-04-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.388 Å) | Cite: | Over the rainbow: structural characterization of the chromoproteins gfasPurple, amilCP, spisPink and eforRed. Acta Crystallogr D Struct Biol, 78, 2022
|
|
4ABB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4abb by Molmil](/molmil-images/mine/4abb) | |
4ABH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4abh by Molmil](/molmil-images/mine/4abh) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
|
|
4ABF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4abf by Molmil](/molmil-images/mine/4abf) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
|
|
4ABG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4abg by Molmil](/molmil-images/mine/4abg) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
|
|
4ABA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aba by Molmil](/molmil-images/mine/4aba) | Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
|
|