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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1AER
 | | DOMAIN III OF PSEUDOMONAS AERUGINOSA EXOTOXIN COMPLEXED WITH BETA-TAD | | Descriptor: | 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE, ADENOSINE MONOPHOSPHATE, BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE, ... | | Authors: | Li, M, Dyda, F, Benhar, I, Pastan, I, Davies, D.R. | | Deposit date: | 1995-12-11 | | Release date: | 1996-06-10 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the catalytic domain of Pseudomonas exotoxin A complexed with a nicotinamide adenine dinucleotide analog: implications for the activation process and for ADP ribosylation
Proc.Natl.Acad.Sci.USA, 93, 1996
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3APR
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1MCP
 | | PHOSPHOCHOLINE BINDING IMMUNOGLOBULIN FAB MC/PC603. AN X-RAY DIFFRACTION STUDY AT 2.7 ANGSTROMS | | Descriptor: | IGA-KAPPA MCPC603 FAB (HEAVY CHAIN), IGA-KAPPA MCPC603 FAB (LIGHT CHAIN), SULFATE ION | | Authors: | Satow, Y, Cohen, G.H, Padlan, E.A, Davies, D.R. | | Deposit date: | 1984-07-09 | | Release date: | 1985-01-02 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Phosphocholine binding immunoglobulin Fab McPC603. An X-ray diffraction study at 2.7 A.
J.Mol.Biol., 190, 1986
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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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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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1BIS
 | | HIV-1 INTEGRASE CORE DOMAIN | | Descriptor: | HIV-1 INTEGRASE | | Authors: | Goldgur, Y, Dyda, F, Hickman, A.B, Jenkins, T.M, Craigie, R, Davies, D.R. | | Deposit date: | 1998-06-19 | | Release date: | 1998-08-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium.
Proc.Natl.Acad.Sci.USA, 95, 1998
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1BIZ
 | | HIV-1 INTEGRASE CORE DOMAIN | | Descriptor: | CACODYLATE ION, HIV-1 INTEGRASE | | Authors: | Goldgur, Y, Dyda, F, Hickman, A.B, Jenkins, T.M, Craigie, R, Davies, D.R. | | Deposit date: | 1998-06-21 | | Release date: | 1998-08-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium.
Proc.Natl.Acad.Sci.USA, 95, 1998
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4APR
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1BIU
 | | HIV-1 INTEGRASE CORE DOMAIN COMPLEXED WITH MG++ | | Descriptor: | HIV-1 INTEGRASE, MAGNESIUM ION | | Authors: | Goldgur, Y, Dyda, F, Hickman, A.B, Jenkins, T.M, Craigie, R, Davies, D.R. | | Deposit date: | 1998-06-19 | | Release date: | 1998-08-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium.
Proc.Natl.Acad.Sci.USA, 95, 1998
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1A30
 | | HIV-1 PROTEASE COMPLEXED WITH A TRIPEPTIDE INHIBITOR | | Descriptor: | HIV-1 PROTEASE, TRIPEPTIDE GLU-ASP-LEU | | Authors: | Louis, J.M, Dyda, F, Nashed, N.T, Kimmel, A.R, Davies, D.R. | | Deposit date: | 1998-01-27 | | Release date: | 1998-04-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Hydrophilic peptides derived from the transframe region of Gag-Pol inhibit the HIV-1 protease.
Biochemistry, 37, 1998
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1A5B
 | | CRYO-CRYSTALLOGRAPHY OF A TRUE SUBSTRATE, INDOLE-3-GLYCEROL PHOSPHATE, BOUND TO A MUTANT (ALPHA D60N) TRYPTOPHAN SYNTHASE ALPHA2BETA2 COMPLEX REVEALS THE CORRECT ORIENTATION OF ACTIVE SITE ALPHA GLU 49 | | Descriptor: | INDOLE-3-GLYCEROL PHOSPHATE, POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Rhee, S, Miles, E.W, Davies, D.R. | | Deposit date: | 1998-02-12 | | Release date: | 1998-05-27 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Cryo-crystallography of a true substrate, indole-3-glycerol phosphate, bound to a mutant (alphaD60N) tryptophan synthase alpha2beta2 complex reveals the correct orientation of active site alphaGlu49.
J.Biol.Chem., 273, 1998
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2MCP
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1A5A
 | | CRYO-CRYSTALLOGRAPHY OF A TRUE SUBSTRATE, INDOLE-3-GLYCEROL PHOSPHATE, BOUND TO A MUTANT (ALPHAD60N) TRYPTOPHAN SYNTHASE ALPHA2BETA2 COMPLEX REVEALS THE CORRECT ORIENTATION OF ACTIVE SITE ALPHA GLU 49 | | Descriptor: | POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, TRYPTOPHAN SYNTHASE (ALPHA CHAIN), ... | | Authors: | Rhee, S, Miles, E.W, Davies, D.R. | | Deposit date: | 1998-02-12 | | Release date: | 1998-05-27 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cryo-crystallography of a true substrate, indole-3-glycerol phosphate, bound to a mutant (alphaD60N) tryptophan synthase alpha2beta2 complex reveals the correct orientation of active site alphaGlu49.
J.Biol.Chem., 273, 1998
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7MFC
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3HFM
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2GCH
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2A0Z
 | | The molecular structure of toll-like receptor 3 ligand binding domain | | 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: | Bell, J.K, Botos, I, Hall, P.R, Askins, J, Shiloach, J, Segal, D.M, Davies, D.R. | | Deposit date: | 2005-06-17 | | Release date: | 2005-08-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The molecular structure of the Toll-like receptor 3 ligand-binding domain
Proc.Natl.Acad.Sci.USA, 102, 2005
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2Y7X
 | | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-16 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs.
Bioorg.Med.Chem.Lett., 21, 2011
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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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1YQV
 | | The crystal structure of the antibody Fab HyHEL5 complex with lysozyme at 1.7A resolution | | Descriptor: | Hen Egg White Lysozyme, HyHEL-5 Antibody Heavy Chain, HyHEL-5 Antibody Light Chain | | Authors: | Cohen, G.H, Silverton, E.W, Padlan, E.A, Dyda, F, Wibbenmeyer, J.A, Wilson, R.C, Davies, D.R. | | Deposit date: | 2005-02-02 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Water molecules in the antibody-antigen interface of the structure of the Fab HyHEL-5-lysozyme complex at 1.7 A resolution: comparison with results from isothermal titration calorimetry.
Acta Crystallogr.,Sect.D, 61, 2005
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2FBJ
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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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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: | 2024-06-05 | | 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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2APR
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