5QO9
| |
3H0C
| Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide | Authors: | Nordhoff, S, Cerezo-Galvez, S, Deppe, H, Hill, O, Lopez-Canet, M, Rummey, C, Thiemann, M, Matassa, V.G, Edwards, P.J, Feurer, A. | Deposit date: | 2009-04-09 | Release date: | 2009-06-09 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Discovery of b-homophenylalanine based pyrrolidin-2-ylmethyl amides and sulfonamides as highly potent and selective inhibitors of dipeptidyl peptidase IV To be Published
|
|
6EO9
| Crystal structure of thrombin in complex with a novel glucose-conjugated potent inhibitor | Descriptor: | DIMETHYL SULFOXIDE, Hirudin variant-2, N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide, ... | Authors: | Belviso, B.D, Caliandro, R, Aresta, B.M, De Candia, M, Altomare, C.D. | Deposit date: | 2017-10-09 | Release date: | 2017-12-13 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | How a beta-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties. J. Med. Chem., 57, 2014
|
|
4I01
| Structure of the mutant Catabolite gen activator protein V140L | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | Deposit date: | 2012-11-16 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
4I0A
| structure of the mutant Catabolite gene activator protein V132A | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator, GLYCEROL | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | Deposit date: | 2012-11-16 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
4HZF
| structure of the wild type Catabolite gene Activator Protein | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator, GLYCEROL, ... | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M. | Deposit date: | 2012-11-15 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
4I02
| structure of the mutant Catabolite gene activator protein V140A | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | Deposit date: | 2012-11-16 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
2NDO
| Structure of EcDsbA-sulfonamide1 complex | Descriptor: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J. | Deposit date: | 2016-08-22 | Release date: | 2017-02-08 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
|
|
4WF4
| Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
4I0B
| structure of the mutant Catabolite gene activator protein H160L | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | Deposit date: | 2012-11-16 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
3L3V
| Structure of HIV-1 integrase core domain in complex with sucrose | Descriptor: | CADMIUM ION, POL polyprotein, SULFATE ION, ... | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | Deposit date: | 2009-12-18 | Release date: | 2010-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site Febs Lett., 584, 2010
|
|
4WF5
| Crystal structure of E.Coli DsbA soaked with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
3L3U
| Crystal structure of the HIV-1 integrase core domain to 1.4A | Descriptor: | POL polyprotein, SULFATE ION | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | Deposit date: | 2009-12-17 | Release date: | 2010-03-31 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site. Febs Lett., 584, 2010
|
|
4WEY
| Crystal structure of E.Coli DsbA in complex with compound 17 | Descriptor: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-11 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
4ZIJ
| Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | Authors: | Vazirani, M, Ilyichova, O.V, Scanlon, M.J. | Deposit date: | 2015-04-28 | Release date: | 2016-05-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
|
|
4I09
| structure of the mutant Catabolite gene activator protein V132L | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Catabolite gene activator | Authors: | Pohl, E, Townsend, P.D, Rodgers, T, Burnell, D, McLeish, T.C.B, Wilson, M.R, Cann, M.J. | Deposit date: | 2012-11-16 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors. Plos Biol., 11, 2013
|
|
2MJI
| HIFABP_Ketorolac_complex | Descriptor: | (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid, Fatty acid-binding protein, intestinal | Authors: | Patil, R, Laguerre, A, Wielens, J, Headey, S, Williams, M, Mohanty, B, Porter, C, Scanlon, M. | Deposit date: | 2014-01-09 | Release date: | 2014-10-29 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Characterization of two distinct modes of drug binding to human intestinal Fatty Acid binding protein. Acs Chem.Biol., 9, 2014
|
|
2LZ5
| Solution structure of a Novel Alpha-Conotoxin TxIB | Descriptor: | Conotoxin_TxIB | Authors: | Luo, S, Zhangsun, D, Wu, Y, Zhu, X, Hu, Y, McIntyre, M, Christensen, S, Akcan, M, Craik, D, McIntosh, J. | Deposit date: | 2012-09-23 | Release date: | 2012-12-05 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Characterization of a novel alpha-conotoxin from conus textile that selectively targets alpha6/alpha3beta2beta3 nicotinic acetylcholine receptors. J.Biol.Chem., 288, 2013
|
|
2MBT
| NMR study of PaDsbA | Descriptor: | Thiol:disulfide interchange protein DsbA | Authors: | Rimmer, K, Mohanty, B, Scanlon, M.J. | Deposit date: | 2013-08-03 | Release date: | 2014-11-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1. PLoS ONE, 12, 2017
|
|
2M3I
| Characterization of a Novel Alpha4/6-Conotoxin TxIC from Conus textile that Potently Blocks alpha3beta4 Nicotinic Acetylcholine Receptors | Descriptor: | Alpha-conotoxin | Authors: | Luo, S, Zhangsun, D, Zhu, X, Wu, Y, Hu, Y, Christensen, S, Akcan, M, Craik, D.J, McIntosh, J.M. | Deposit date: | 2013-01-20 | Release date: | 2013-12-04 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Characterization of a Novel alpha-Conotoxin TxID from Conus textile That Potently Blocks Rat alpha 3 beta 4 Nicotinic Acetylcholine Receptors. J.Med.Chem., 56, 2013
|
|
2MPM
| Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: the N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1 | Descriptor: | CCR3, Eotaxin | Authors: | Millard, C.J, Ludeman, J.P, Canals, M, Bridgford, J.L, Hinds, M.G, Clayton, D.J, Christopoulos, A, Payne, R.J, Stone, M.J. | Deposit date: | 2014-05-26 | Release date: | 2014-12-10 | Method: | SOLUTION NMR | Cite: | Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: The N-Terminal Region of CCR3 Bound to CCL11/Eotaxin-1. Structure, 22, 2014
|
|
3DKS
| DsbA substrate complex | Descriptor: | Thiol:disulfide interchange protein dsbA, siga peptide | Authors: | Paxman, J.J, Borg, N.A, Horne, J, Rossjohn, J, Thompson, P.E, Piek, S, Kahler, C.M, Sakellaris, H, Scanlon, M.J. | Deposit date: | 2008-06-25 | Release date: | 2009-05-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structure of the bacterial oxidoreductase enzyme DsbA in complex with a peptide reveals a basis for substrate specificity in the catalytic cycle of DsbA enzymes J.Biol.Chem., 284, 2009
|
|
1HX2
| SOLUTION STRUCTURE OF BSTI, A TRYPSIN INHIBITOR FROM BOMBINA BOMBINA. | Descriptor: | BSTI | Authors: | Rosengren, K.J, Daly, N.L, Scanlon, M.J, Craik, D.J. | Deposit date: | 2001-01-11 | Release date: | 2001-01-24 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Solution structure of BSTI: a new trypsin inhibitor from skin secretions of Bombina bombina. Biochemistry, 40, 2001
|
|
2MBS
| NMR solution structure of oxidized KpDsbA | Descriptor: | Thiol:disulfide interchange protein | Authors: | Kurth, F, Rimmer, K, Premkumar, L, Mohanty, B, Duprez, W, Halili, M.A, Shouldice, S.R, Heras, B, Fairlie, D.P, Scanlon, M.J, Martin, J.L. | Deposit date: | 2013-08-03 | Release date: | 2013-12-11 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes. Plos One, 8, 2013
|
|
5TLQ
| Model structure of the oxidized PaDsbA1 and 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine complex | Descriptor: | 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, Thiol:disulfide interchange protein DsbA | Authors: | Mohanty, B, Rimmer, K.A, McMahon, R.M, Headey, S.J, Vazirani, M, Shouldice, S.R, Coincon, M, Tay, S, Morton, C.J, Simpson, J.S, Martin, J.L, Scanlon, M.S. | Deposit date: | 2016-10-11 | Release date: | 2017-04-12 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1. PLoS ONE, 12, 2017
|
|