2XM8
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![BU of 2xm8 by Molmil](/molmil-images/mine/2xm8) | Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 | Descriptor: | 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL, SERINE/THREONINE-PROTEIN KINASE CHK2 | Authors: | Caldwell, J.J, Welsh, E.J, Matijssen, C, Anderson, V.E, Antoni, L, Boxall, K, Urban, F, Hayes, A, Raynaud, F.I, Rigoreau, L.J, Raynham, T, Aherne, G.W, Pearl, L.H, Oliver, A.W, Garrett, M.D, Collins, I. | Deposit date: | 2010-07-26 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
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2XKD
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![BU of 2xkd by Molmil](/molmil-images/mine/2xkd) | Structure of Nek2 bound to aminopyrazine compound 12 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XLY
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![BU of 2xly by Molmil](/molmil-images/mine/2xly) | Structural and Mechanistic Analysis of the Magnesium-Independent Aromatic Prenyltransferase CloQ from the Clorobiocin Biosynthetic Pathway | Descriptor: | CLOQ | Authors: | Metzger, U, Keller, S, Stevenson, C.E.M, Heide, L, Lawson, D.M. | Deposit date: | 2010-07-22 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure and Mechanism of the Magnesium-Independent Aromatic Prenyltransferase Cloq from the Clorobiocin Biosynthetic Pathway. J.Mol.Biol., 404, 2010
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2XM7
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![BU of 2xm7 by Molmil](/molmil-images/mine/2xm7) | Structural and Mechanistic Analysis of the Magnesium-Independent Aromatic Prenyltransferase CloQ from the Clorobiocin Biosynthetic Pathway | Descriptor: | (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID, 1,2-ETHANEDIOL, CLOQ, ... | Authors: | Metzger, U, Keller, S, Stevenson, C.E.M, Heide, L, Lawson, D.M. | Deposit date: | 2010-07-25 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structure and Mechanism of the Magnesium-Independent Aromatic Prenyltransferase Cloq from the Clorobiocin Biosynthetic Pathway. J.Mol.Biol., 404, 2010
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2XP3
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![BU of 2xp3 by Molmil](/molmil-images/mine/2xp3) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 5-(2-METHOXYPHENYL)-2-FUROIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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2XTI
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![BU of 2xti by Molmil](/molmil-images/mine/2xti) | Asparaginyl-tRNA synthetase from Brugia malayi complexed with ATP:Mg and L-Asp-beta-NOH adenylate:PPi:Mg | Descriptor: | 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine, ADENOSINE-5'-TRIPHOSPHATE, ASPARAGINYL-TRNA SYNTHETASE, ... | Authors: | Crepin, T, Haertlein, M, Kron, M, Cusack, S. | Deposit date: | 2010-10-10 | Release date: | 2010-12-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Hybrid Structural Model of the Complete Brugia Malayi Cytoplasmic Asparaginyl-tRNA Synthetase. J.Mol.Biol., 405, 2011
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2XVB
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![BU of 2xvb by Molmil](/molmil-images/mine/2xvb) | Crystal structure of Laccase from Thermus thermophilus HB27 complexed with Hg, crystal of the apoenzyme soaked for 5 min. in 5 mM HgCl2 at 278 K. | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, LACCASE, ... | Authors: | Serrano-Posada, H, Valderrama, B, Rudino-Pinera, E. | Deposit date: | 2010-10-25 | Release date: | 2011-10-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | X-Ray-Induced Catalytic Active-Site Reduction of a Multicopper Oxidase: Structural Insights Into the Proton-Relay Mechanism and O2-Reduction States. Acta Crystallogr.,Sect.D, 71, 2015
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2XMY
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![BU of 2xmy by Molmil](/molmil-images/mine/2xmy) | Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents | Descriptor: | 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wang, S, Griffiths, G, Midgley, C.A, Barnett, A.L, Cooper, M, Grabarek, J, Ingram, L, Jackson, W, Kontopidis, G, McClue, S.J, McInnes, C, McLachlan, J, Meades, C, Mezna, M, Stuart, I, Thomas, M.P, Zheleva, D.I, Lane, D.P, Jackson, R.C, Glover, D.M, Blake, D.G, Fischer, P.M. | Deposit date: | 2010-07-29 | Release date: | 2010-11-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents Chem.Biol., 17, 2010
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2XO3
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![BU of 2xo3 by Molmil](/molmil-images/mine/2xo3) | |
2XOG
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![BU of 2xog by Molmil](/molmil-images/mine/2xog) | Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A | Descriptor: | (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE, RIBONUCLEASE PANCREATIC | Authors: | Thiyagarajan, N, Smith, B.D, Raines, R.T, Acharya, K.R. | Deposit date: | 2010-08-16 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A. FEBS J., 278, 2011
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2XYF
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![BU of 2xyf by Molmil](/molmil-images/mine/2xyf) | HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents | Descriptor: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE | Authors: | Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M. | Deposit date: | 2010-11-17 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents Med.Chem.Commun., 2, 2011
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2XP5
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![BU of 2xp5 by Molmil](/molmil-images/mine/2xp5) | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | Descriptor: | 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | Deposit date: | 2010-08-25 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution. Bioorg.Med.Chem.Lett., 20, 2010
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8RTZ
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![BU of 8rtz by Molmil](/molmil-images/mine/8rtz) | The structure of E. coli penicillin binding protein 3 (PBP3) in complex with a bicyclic peptide inhibitor | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, Bicyclic peptide inhibitor, Peptidoglycan D,D-transpeptidase FtsI | Authors: | Newman, H, Rowland, C.E, Dods, R, Lewis, N, Stanway, S.J, Bellini, D, Beswick, P. | Deposit date: | 2024-01-29 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery and chemical optimisation of a Potent, Bi-cyclic (Bicycle) Antimicrobial Inhibitor of Escherichia coli PBP3 To Be Published
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2XYQ
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![BU of 2xyq by Molmil](/molmil-images/mine/2xyq) | Crystal structure of the nsp16 nsp10 SARS coronavirus complex | Descriptor: | CHLORIDE ION, MAGNESIUM ION, NON-STRUCTURAL PROTEIN 10, ... | Authors: | Decroly, E, Debarnot, C, Ferron, F, Bouvet, M, Coutard, B, Imbert, I, Gluais, L, Papageorgiou, N, Ortiz-Lombardia, M, Lescar, J, Canard, B. | Deposit date: | 2010-11-18 | Release date: | 2011-10-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure and Functional Analysis of the Sars-Coronavirus RNA CAP 2'-O-Methyltransferase Nsp10/Nsp16 Complex. Plos Pathog., 7, 2011
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2XPK
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![BU of 2xpk by Molmil](/molmil-images/mine/2xpk) | Cell-penetrant, nanomolar O-GlcNAcase inhibitors selective against lysosomal hexosaminidases | Descriptor: | N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE, O-GLCNACASE NAGJ | Authors: | Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, Zheng, X, Kime, R, Read, K.D, van Aalten, D.M.F. | Deposit date: | 2010-08-26 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Cell-Penetrant, Nanomolar O-Glcnacase Inhibitors Selective Against Lysosomal Hexosaminidases. Chem.Biol, 17, 2010
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2XZG
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![BU of 2xzg by Molmil](/molmil-images/mine/2xzg) | Clathrin Terminal Domain Complexed with Pitstop 1 | Descriptor: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE, ACETATE ION, CLATHRIN HEAVY CHAIN 1, ... | Authors: | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | Deposit date: | 2010-11-25 | Release date: | 2011-08-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Role of the Clathrin Terminal Domain in Regulating Coated Pit Dynamics Revealed by Small Molecule Inhibition. Cell(Cambridge,Mass.), 146, 2011
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2XRX
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![BU of 2xrx by Molmil](/molmil-images/mine/2xrx) | |
2Y2K
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![BU of 2y2k by Molmil](/molmil-images/mine/2y2k) | PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH AN ALKYL BORONATE (ZA5) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PENICILLIN-BINDING PROTEIN 1B, ... | Authors: | Contreras-Martel, C, Amoroso, A, Woon, E, Zervosen, A, Inglis, S, Martins, A, Verlaine, O, Rydzik, A, Job, V, Luxen, A, Joris, B, Schofield, C, Dessen, A. | Deposit date: | 2010-12-15 | Release date: | 2011-08-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-Guided Design of Cell Wall Biosynthesis Inhibitors that Overcome Beta-Lactam Resistance in Staphylococcus Aureus (Mrsa). Acs Chem.Biol, 6, 2011
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2FUQ
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![BU of 2fuq by Molmil](/molmil-images/mine/2fuq) | Crystal Structure of Heparinase II | Descriptor: | FORMIC ACID, PHOSPHATE ION, ZINC ION, ... | Authors: | Shaya, D, Cygler, M. | Deposit date: | 2006-01-27 | Release date: | 2006-04-18 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structure of Heparinase II from Pedobacter heparinus and Its Complex with a Disaccharide Product. J.Biol.Chem., 281, 2006
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2Y3R
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![BU of 2y3r by Molmil](/molmil-images/mine/2y3r) | Structure of the tirandamycin-bound FAD-dependent tirandamycin oxidase TamL in P21 space group | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Carlson, J.C, Li, S, Gunatilleke, S.S, Anzai, Y, Burr, D.A, Podust, L.M, Sherman, D.H. | Deposit date: | 2010-12-22 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Tirandamycin Biosynthesis is Mediated by Co-Dependent Oxidative Enzymes Nat.Chem, 3, 2011
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2XYS
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![BU of 2xys by Molmil](/molmil-images/mine/2xys) | Crystal structure of Aplysia californica AChBP in complex with strychnine | Descriptor: | SOLUBLE ACETYLCHOLINE RECEPTOR, STRYCHNINE | Authors: | Brams, M, Pandya, A, Kuzmin, D, van Elk, R, Krijnen, L, Yakel, J.L, Tsetlin, V, Smit, A.B, Ulens, C. | Deposit date: | 2010-11-19 | Release date: | 2011-03-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.909 Å) | Cite: | A Structural and Mutagenic Blueprint for Molecular Recognition of Strychnine and D-Tubocurarine by Different Cys-Loop Receptors. Plos Biol., 9, 2011
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2XHE
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![BU of 2xhe by Molmil](/molmil-images/mine/2xhe) | Crystal structure of the Unc18-syntaxin 1 complex from Monosiga brevicollis | Descriptor: | SYNTAXIN1, UNC18 | Authors: | Burkhardt, P, Stegmann, C.M, Wahl, M.C, Fasshauer, D. | Deposit date: | 2010-06-14 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Primordial Neurosecretory Apparatus Identified in the Choanoflagellate Monosiga Brevicollis. Proc.Natl.Acad.Sci.USA, 108, 2011
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2Y0A
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![BU of 2y0a by Molmil](/molmil-images/mine/2y0a) | Structure of DAPK1 construct residues 1-304 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DEATH-ASSOCIATED PROTEIN KINASE 1 | Authors: | Yumerefendi, H, Mas, P.J, Dordevic, N, McCarthy, A.A, Hart, D.J. | Deposit date: | 2010-12-01 | Release date: | 2011-12-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Library-Based Construct Screening of Death-Associated Protein Kinase 1 Identifies the Minimal Calmodulin Interaction Region and Autoinhibitory Conformation of the Catalytic Domain To be Published
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2XIB
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![BU of 2xib by Molmil](/molmil-images/mine/2xib) | CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH DEOXYFUCONOJIRIMYCIN | Descriptor: | (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ALPHA-L-FUCOSIDASE, ... | Authors: | Lammerts van Bueren, A, Popat, S.D, Lin, C.H, Davies, G.J. | Deposit date: | 2010-06-28 | Release date: | 2010-07-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and Thermodynamic Analyses of Alpha-L-Fucosidase Inhibitors. Chembiochem, 11, 2010
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8RQQ
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![BU of 8rqq by Molmil](/molmil-images/mine/8rqq) | In meso structure of the adenosine A2a G protein-coupled receptor, A2aR, in 7.10 monoacylglycerol | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, 7.10 monoacylglycerol (R-form), 7.10 monoacylglycerol (S-form), ... | Authors: | Smithers, L, Krawinski, P, Caffrey, M. | Deposit date: | 2024-01-19 | Release date: | 2024-04-03 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | 7.10 MAG. A Novel Host Monoacylglyceride for In Meso (Lipid Cubic Phase) Crystallization of Membrane Proteins. Cryst.Growth Des., 24, 2024
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