7MFC
 
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2GCH
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3APR
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7AJR
 | | Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors | | Descriptor: | 2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid, Keratinase KP2, SULFATE ION, ... | | Authors: | Leiris, S, Davies, D.T, Sprinsky, N, Castandet, J, Behria, L, Bodnarchuk, M.S, Sutton, J.M, Mullins, T.M.G, Jones, M.W, Forrest, A.K, Pallin, T.D, Karunakar, P, Martha, S.K, Parusharamulu, B, Ramula, R, Kotha, V, Pottabathini, N, Pothukanuri, S, Lemonnier, M, Everett, M. | | Deposit date: | 2020-09-29 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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2MCP
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6OP0
 | | Asymmetric hTNF-alpha | | Descriptor: | (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, Tumor necrosis factor | | Authors: | Arakaki, T.L, Edwards, T.E, Fairman, J.W, Davies, D.R, Foley, A, Ceska, T. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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1BZU
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1BZT
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3HFM
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1TTQ
 | | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) IN THE PRESENCE OF POTASSIUM AT ROOM TEMPERATURE | | Descriptor: | POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, TRYPTOPHAN SYNTHASE | | Authors: | Rhee, S, Parris, K, Ahmed, S, Miles, E.W, Davies, D.R. | | Deposit date: | 1995-10-11 | | Release date: | 1996-03-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exchange of K+ or Cs+ for Na+ induces local and long-range changes in the three-dimensional structure of the tryptophan synthase alpha2beta2 complex.
Biochemistry, 35, 1996
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1TTP
 | | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) IN THE PRESENCE OF CESIUM, ROOM TEMPERATURE | | Descriptor: | CESIUM ION, PYRIDOXAL-5'-PHOSPHATE, TRYPTOPHAN SYNTHASE | | Authors: | Rhee, S, Parris, K, Ahmed, S, Miles, E.W, Davies, D.R. | | Deposit date: | 1995-10-11 | | Release date: | 1996-03-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exchange of K+ or Cs+ for Na+ induces local and long-range changes in the three-dimensional structure of the tryptophan synthase alpha2beta2 complex.
Biochemistry, 35, 1996
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3T0Q
 | | Motor Domain Structure of the Kar3-like kinesin from Ashbya gossypii | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, AGR253Wp, ... | | Authors: | Duan, D, Hnatchuk, D.J, Brenner, J, Davis, D, Allingham, J.S. | | Deposit date: | 2011-07-20 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of the Kar3-like kinesin motor domain from the filamentous fungus Ashbya gossypii.
Proteins, 80, 2012
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2APR
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1GK5
 | | Solution Structure the mEGF/TGFalpha44-50 chimeric growth factor | | Descriptor: | Pro-epidermal growth factor,Protransforming growth factor alpha | | Authors: | Chamberlin, S.G, Brennan, L, Puddicombe, S.M, Davies, D.E, Turner, D.L. | | Deposit date: | 2001-08-08 | | Release date: | 2002-08-08 | | Last modified: | 2018-03-28 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of the Megf/Tgfalpha44-50 Chimeric Growth Factor.
Eur.J.Biochem., 268, 2001
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2FBJ
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1DMA
 | | DOMAIN III OF PSEUDOMONAS AERUGINOSA EXOTOXIN COMPLEXED WITH NICOTINAMIDE AND AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, EXOTOXIN A, NICOTINAMIDE | | Authors: | Li, M, Dyda, F, Benhar, I, Pastan, I, Davies, D. | | Deposit date: | 1995-04-28 | | Release date: | 1995-09-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of Pseudomonas aeruginosa exotoxin domain III with nicotinamide and AMP: conformational differences with the intact exotoxin.
Proc.Natl.Acad.Sci.USA, 92, 1995
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1RQD
 | | deoxyhypusine synthase holoenzyme in its low ionic strength, high pH crystal form with the inhibitor GC7 bound in the active site | | Descriptor: | 1-GUANIDINIUM-7-AMINOHEPTANE, Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | | Deposit date: | 2003-12-04 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex
J.Biol.Chem., 279, 2004
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1ROZ
 | | Deoxyhypusine synthase holoenzyme in its low ionic strength, high pH crystal form | | Descriptor: | Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | | Deposit date: | 2003-12-02 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex
J.Biol.Chem., 279, 2004
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1UBS
 | | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) WITH A MUTATION OF LYS 87->THR IN THE B SUBUNIT AND IN THE PRESENCE OF LIGAND L-SERINE | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SERINE, SODIUM ION, ... | | Authors: | Rhee, S, Parris, K, Ahmed, S.A, Miles, E.W, Davies, D.R. | | Deposit date: | 1995-12-14 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of a mutant (betaK87T) tryptophan synthase alpha2beta2 complex with ligands bound to the active sites of the alpha- and beta-subunits reveal ligand-induced conformational changes.
Biochemistry, 36, 1997
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2IFF
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1RLZ
 | | Deoxyhypusine synthase holoenzyme in its high ionic strength, low pH crystal form | | Descriptor: | Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | | Deposit date: | 2003-11-26 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex
J.Biol.Chem., 279, 2004
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4AUA
 | | Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6) | | Descriptor: | 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6 | | Authors: | Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S. | | Deposit date: | 2012-05-15 | | Release date: | 2013-02-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
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1ITG
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HIV-1 INTEGRASE: SIMILARITY TO OTHER POLYNUCLEOTIDYL TRANSFERASES | | Descriptor: | CACODYLATE ION, HIV-1 INTEGRASE | | Authors: | Dyda, F, Hickman, A.B, Jenkins, T.M, Engelman, A, Craigie, R, Davies, D.R. | | Deposit date: | 1994-11-21 | | Release date: | 1995-05-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the catalytic domain of HIV-1 integrase: similarity to other polynucleotidyl transferases.
Science, 266, 1994
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3CIY
 | | Mouse Toll-like receptor 3 ectodomain complexed with double-stranded RNA | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Liu, L, Botos, I, Wang, Y, Leonard, J.N, Shiloach, J, Segal, D.M, Davies, D.R. | | Deposit date: | 2008-03-12 | | Release date: | 2008-05-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Structural basis of toll-like receptor 3 signaling with double-stranded RNA.
Science, 320, 2008
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