5KZE
| N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus | Descriptor: | GLYCEROL, N-acetylneuraminate lyase, SULFATE ION | Authors: | North, R.A, Watson, A.J.A, Pearce, F.G, Muscroft-Taylor, A.C, Friemann, R, Fairbanks, A.J, Dobson, R.C.J. | Deposit date: | 2016-07-25 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structure and inhibition of N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus. FEBS Lett., 590, 2016
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5KZD
| N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus with bound sialic acid alditol | Descriptor: | (2~{S},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2,4,6,7,8,9-hexakis(oxidanyl)nonanoic acid, N-acetylneuraminate lyase | Authors: | North, R.A, Watson, A.J.A, Pearce, F.G, Muscroft-Taylor, A.C, Friemann, R, Fairbanks, A.J, Dobson, R.C.J. | Deposit date: | 2016-07-25 | Release date: | 2017-01-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.334 Å) | Cite: | Structure and inhibition of N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus. FEBS Lett., 590, 2016
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5AMN
| The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Authors: | Newton, R, Bowler, K, Burns, E.M, Chapman, P, Fairweather, E, Fritzl, S, Goldberg, K, Hamilton, N.M, Holt, S.V, Hopkins, G.V, Jones, S.D, Jordan, A.M, Lyons, A, McDonald, N.Q, Maguire, L.A, Mould, D.P, Purkiss, A.G, Small, H.F, Stowell, A, Thomson, G.J, Waddell, I.D, Waszkowycz, B, Watson, A.J, Ogilvie, D.J. | Deposit date: | 2015-03-11 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity. Eur J Med Chem, 112, 2016
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2JIY
| PHOTOSYNTHETIC REACTION CENTER MUTANT WITH ALA M149 REPLACED WITH TRP (CHAIN M, AM149W) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | Fyfe, P.K, Potter, J.A, Cheng, J, Williams, C.M, Watson, A.J, Jones, M.R. | Deposit date: | 2007-07-03 | Release date: | 2007-09-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Responses to Cavity-Creating Mutations in an Integral Membrane Protein. Biochemistry, 46, 2007
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2JJ0
| PHOTOSYNTHETIC REACTION CENTER MUTANT WITH ALA M248 REPLACED WITH TRP (CHAIN M, AM248W) | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | Fyfe, P.K, Potter, J.A, Cheng, J, Williams, C.M, Watson, A.J, Jones, M.R. | Deposit date: | 2007-07-03 | Release date: | 2007-09-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Responses to Cavity-Creating Mutations in an Integral Membrane Protein. Biochemistry, 46, 2007
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5M0E
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-04 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0D
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-04 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0M
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-05 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0S
| Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | Descriptor: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | Authors: | Keune, W.-J, Heidebrecht, T, Perrakis, A. | Deposit date: | 2016-10-05 | Release date: | 2017-08-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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4NY9
| Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | Descriptor: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Khan, J.A, Camac, D.M. | Deposit date: | 2013-12-10 | Release date: | 2014-08-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. J.Med.Chem., 57, 2014
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4HDU
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3GX4
| Crystal Structure Analysis of S. Pombe ATL in complex with DNA | Descriptor: | Alkyltransferase-like protein 1, COBALT HEXAMMINE(III), DNA (5'-D(*CP*TP*AP*CP*TP*AP*GP*CP*CP*AP*TP*GP*G)-3'), ... | Authors: | Tubbs, J.L, Arvai, A.S, Tainer, J.A. | Deposit date: | 2009-04-01 | Release date: | 2009-06-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Flipping of alkylated DNA damage bridges base and nucleotide excision repair. Nature, 459, 2009
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3GYH
| Crystal Structure Analysis of S. Pombe ATL in complex with damaged DNA containing POB | Descriptor: | 1-PYRIDIN-3-YLBUTAN-1-ONE, Alkyltransferase-like protein 1, DNA (5'-D(*CP*TP*AP*CP*TP*AP*GP*CP*CP*AP*TP*GP*G)-3'), ... | Authors: | Tubbs, J.L, Arvai, A.S, Tainer, J.A, Shin, D.S. | Deposit date: | 2009-04-03 | Release date: | 2009-06-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Flipping of alkylated DNA damage bridges base and nucleotide excision repair. Nature, 459, 2009
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4ENJ
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4ENN
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4ENM
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5LQQ
| Structure of Autotaxin (ENPP2) with LM350 | Descriptor: | 3-(6-chloranyl-2-methyl-1-phenyl-indol-3-yl)sulfanylbenzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | Authors: | Keune, W.J, Heidebrecht, T, Castelmur, E, Joosten, R.P, Perrakis, A. | Deposit date: | 2016-08-17 | Release date: | 2016-12-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Activity Relationships of Small Molecule Autotaxin Inhibitors with a Discrete Binding Mode. J. Med. Chem., 60, 2017
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4ENK
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4HDV
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3GVA
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5G4R
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5G4S
| BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN | Authors: | Chung, C. | Deposit date: | 2016-05-16 | Release date: | 2016-07-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 7, 2016
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6FFF
| Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | Descriptor: | (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Chung, C. | Deposit date: | 2018-01-07 | Release date: | 2019-01-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J.Med.Chem., 61, 2018
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6FFE
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6FFG
| Human BRD2 C-terminal bromodomain with (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | Descriptor: | (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Chung, C. | Deposit date: | 2018-01-07 | Release date: | 2019-01-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J.Med.Chem., 61, 2018
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