2Y4R
 
 | | CRYSTAL STRUCTURE OF 4-AMINO-4-DEOXYCHORISMATE LYASE FROM PSEUDOMONAS AERUGINOSA | | Descriptor: | 1,2-ETHANEDIOL, 4-AMINO-4-DEOXYCHORISMATE LYASE, CHLORIDE ION, ... | | Authors: | O'Rourke, P.E.F, Eadsforth, T.C, Fyfe, P.K, Shepard, S.M, Agacan, M, Hunter, W.N. | | Deposit date: | 2011-01-10 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Pseudomonas Aeruginosa 4-Amino-4-Deoxychorismate Lyase: Spatial Conservation of an Active Site Tyrosine and Classification of Two Types of Enzyme.
Plos One, 6, 2011
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2Y5S
 | | Crystal structure of Burkholderia cenocepacia dihydropteroate synthase complexed with 7,8-dihydropteroate. | | Descriptor: | 1,2-ETHANEDIOL, 7,8-DIHYDROPTEROATE, CHLORIDE ION, ... | | Authors: | Morgan, R.E, Batot, G.O, Dement, J.M, Rao, V.A, Eadsforth, T.C, Hunter, W.N. | | Deposit date: | 2011-01-17 | | Release date: | 2011-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structures of Burkholderia Cenocepacia Dihydropteroate Synthase in the Apo-Form and Complexed with the Product 7,8-Dihydropteroate.
Bmc Struct.Biol., 11, 2011
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7LW0
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7LV5
 | | The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and L-Histidine at the enzyme beta-site at 1.55 Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, BICINE, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-02-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and L-Histidine at the enzyme beta-site at 1.55 Angstrom resolution
To be Published
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7LX1
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7LUT
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7LVX
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7LV6
 | | The structure of MalL mutant enzyme S536R from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics
To Be Published
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7LY8
 | | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2021-03-06 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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2Y1X
 | | CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | | Descriptor: | CHLORIDE ION, HISTONE-ARGININE METHYLTRANSFERASE CARM1, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ... | | Authors: | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | | Deposit date: | 2010-12-10 | | Release date: | 2011-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
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2XMP
 | | Crystal structure of trehalose synthase TreT mutant E326A from P. horishiki in complex with UDP | | Descriptor: | TREHALOSE-SYNTHASE TRET, URIDINE-5'-DIPHOSPHATE | | Authors: | Song, H.-N, Jung, T.-Y, Yoon, S.-M, Lee, S.-B, Lim, M.-Y, Woo, E.-J. | | Deposit date: | 2010-07-29 | | Release date: | 2010-10-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights on the New Mechanism of Trehalose Synthesis by Trehalose Synthase Tret from Pyrococcus Horikoshii.
J.Mol.Biol., 404, 2010
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2XO1
 | | xpt-pbuX C74U Riboswitch from B. subtilis bound to N6-methyladenine | | Descriptor: | ACETATE ION, COBALT HEXAMMINE(III), Guanine riboswitch, ... | | Authors: | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | | Deposit date: | 2010-08-09 | | Release date: | 2011-04-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Novel ligands for a purine riboswitch discovered by RNA-ligand docking.
Chem. Biol., 18, 2011
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7LXG
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7LIU
 | | DDX3X bound to ATP analog and remodeled RNA:DNA hybrid | | Descriptor: | 5'-R(*GP*GP*GP*CP*GP*GP*G)-D(P*CP*CP*CP*GP*CP*CP*C)-3', ATP-dependent RNA helicase DDX3X, MAGNESIUM ION, ... | | Authors: | Enemark, E.J, Yu, S. | | Deposit date: | 2021-01-27 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | DDX3X bound to ATP analog and remodeled RNA:DNA hybrid
To Be Published
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7LH8
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | | Descriptor: | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2021-01-21 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Dihydropyridine Lactam Analogs Targeting BET Bromodomains.
Chemmedchem, 17, 2022
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2YGQ
 | | WIF domain-epidermal growth factor (EGF)-like domains 1-3 of human Wnt inhibitory factor 1 in complex with 1,2- dipalmitoylphosphatidylcholine | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Malinauskas, T, Aricescu, A.R, Lu, W, Siebold, C, Jones, E.Y. | | Deposit date: | 2011-04-19 | | Release date: | 2011-07-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.951 Å) | | Cite: | Modular Mechanism of Wnt Signaling Inhibition by Wnt Inhibitory Factor 1
Nat.Struct.Mol.Biol., 18, 2011
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2Y6K
 | | Xylotetraose bound to X-2 engineered mutated CBM4-2 Carbohydrate Binding Module from a Thermostable Rhodothermus marinus Xylanase | | Descriptor: | CALCIUM ION, CITRIC ACID, XYLANASE, ... | | Authors: | von Schantz, L, Hakansson, M, Logan, D.T, Walse, B, Osterlin, J, Nordberg-Karlsson, E, Ohlin, M. | | Deposit date: | 2011-01-24 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Structural basis for carbohydrate-binding specificity--a comparative assessment of two engineered carbohydrate-binding modules.
Glycobiology, 22, 2012
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7LRK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-093 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-16 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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2YOR
 | | Crystallization of a 45 kDa peroxygenase- peroxidase from the mushroom Agrocybe aegerita and structure determination by SAD utilizing only the haem iron | | Descriptor: | 1H-imidazol-5-ylmethanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Piontek, K, Strittmatter, E, Ullrich, R, Plattner, D.A, Hofrichter, M. | | Deposit date: | 2012-10-26 | | Release date: | 2013-10-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Basis of Substrate Conversion in a New Aromatic Peroxygenase: P450 Functionality with Benefits
J.Biol.Chem., 288, 2013
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7LP0
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-077 | | Descriptor: | 1,2-ETHANEDIOL, 4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-11 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LRO
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105 | | Descriptor: | 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-17 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LPK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-12 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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7LCR
 | | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | | Deposit date: | 2021-01-11 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
Eur.J.Med.Chem., 222, 2021
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2YD9
 | | Crystal structure of the N-terminal Ig1-3 module of Human Receptor Protein Tyrosine Phosphatase Sigma | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Coles, C.H, Shen, Y, Tenney, A.P, Siebold, C, Sutton, G.C, Lu, W, Gallagher, J.T, Jones, E.Y, Flanagan, J.G, Aricescu, A.R. | | Deposit date: | 2011-03-18 | | Release date: | 2011-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Proteoglycan-Specific Molecular Switch for Rptp Sigma Clustering and Neuronal Extension.
Science, 332, 2011
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2YP3
 | | Haemagglutinin of 2004 Human H3N2 Virus in Complex with Human Receptor Analogue 6SLN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Xiong, X, Lin, Y.P, Wharton, S.A, Martin, S.R, Coombs, P.J, Vachieri, S.G, Christodoulou, E, Walker, P.A, Liu, J, Skehel, J.J, Gamblin, S.J, Hay, A.J, Daniels, R.S, McCauley, J.W. | | Deposit date: | 2012-10-29 | | Release date: | 2012-11-07 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Evolution of the Receptor Binding Properties of the Influenza A(H3N2) Hemagglutinin.
Proc.Natl.Acad.Sci.USA, 109, 2012
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