1FXJ
 
 | | CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE | | Authors: | Brown, K, Pompeo, F, Dixon, S, Mengin-Lecreulx, D, Cambillau, C, Bourne, Y. | | Deposit date: | 2000-09-26 | | Release date: | 2000-10-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of the bifunctional N-acetylglucosamine 1-phosphate uridyltransferase from Escherichia coli: a paradigm for the related pyrophosphorylase superfamily.
EMBO J., 18, 1999
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7G6W
 | | Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES O=C1N(CC(=O)NCc2cc(Cl)c(Cl)cc2)C=Nc2c1cc(N1CCN(C[C@H]3CCOC3)CC1)cc2 with IC50=0.0358891 microM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3MBU
 | | Structure of a bipyridine-modified PNA duplex | | Descriptor: | 1,2-ETHANEDIOL, Bipyridine-PNA, CARBONATE ION, ... | | Authors: | Yeh, J.I, Pohl, E, Truan, D, He, W, Sheldrick, G.M, Du, S, Achim, C. | | Deposit date: | 2010-03-26 | | Release date: | 2011-03-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | The crystal structure of non-modified and bipyridine-modified PNA duplexes.
Chemistry, 16, 2010
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7G7D
 | | Crystal Structure of rat Autotaxin in complex with 5-[3-oxo-3-[rac-(3aR,8aS)-6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]propyl]-3H-1,3-oxazol-2-one, i.e. SMILES C1C[C@@H]2[C@H](CCN1C(=O)c1cc(nc(c1)OCC1CCOCC1)C1CC1)CN(C2)C(=O)CCC1=CNC(=O)O1 with IC50=0.0580555 microM | | Descriptor: | 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G7J
 | | Crystal Structure of rat Autotaxin in complex with 4-[(3aR,6aR)-2-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-fluorobenzenesulfonamide, i.e. SMILES [C@@H]12CN(C(=O)c3c(cc(cc3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/c1ccc(cc1CN1N=NC(=N1)C)C(F)(F)F with IC50=0.00194649 microM | | Descriptor: | 3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G62
 | | Crystal Structure of rat Autotaxin in complex with 3-[[4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one, i.e. SMILES C(C1=NNC(=O)N1C)Oc1cc(c(cc1c1c(nccc1)OC)Cl)C with IC50=0.253896 microM | | Descriptor: | 5-({[(2P)-4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenyl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G6E
 | | Crystal Structure of rat Autotaxin in complex with 4-[(7-benzyl-9-methyl-8-oxopurin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide, i.e. SMILES N1(c2c(N(C1=O)Cc1ccccc1)cnc(n2)Nc1ccc(C(=O)NC2CCN(CC2)C)cc1)C with IC50=0.0611585 microM | | Descriptor: | 2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one, 4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Goodnow, R, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G65
 | | Crystal Structure of rat Autotaxin in complex with 4-pyrrolidin-1-yl-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(pyrrolidin-1-yl)-3-{(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide, ACETATE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Hada, K, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G7S
 | | Crystal Structure of rat Autotaxin in complex with 4-methyl-3-[[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazol-5-one, i.e. SMILES C(c1cc(C(F)(F)F)ccc1OCC1=NNC(=O)N1C)N1N=C(N=N1)C with IC50=2.52664 microM | | Descriptor: | 4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3WY4
 | | Crystal structure of alpha-glucosidase mutant E271Q in complex with maltose | | Descriptor: | Alpha-glucosidase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Shen, X, Gai, Z, Kato, K, Yao, M. | | Deposit date: | 2014-08-18 | | Release date: | 2015-06-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural analysis of the alpha-glucosidase HaG provides new insights into substrate specificity and catalytic mechanism
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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7G6K
 | | Crystal Structure of rat Autotaxin in complex with [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2-oxo-1H-[1,3]oxazolo[5,4-b]pyridine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, i.e. SMILES C1N(C[C@@H]2[C@@H]1CN(C2)C(=O)OCc1ccc(cc1)OC(F)(F)F)C(=O)c1ccc2c(n1)OC(=O)N2 with IC50=0.00908453 microM | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G6X
 | | Crystal Structure of rat Autotaxin in complex with N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3-yl]acetamide, i.e. SMILES NS(=O)(=O)CCCC(=O)N1CCN(c2ccc3c(c2)C(=O)N(C=N3)CC(=O)NCc2ccc(c(c2)Cl)Cl)CC1 with IC50=0.00464057 microM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7KJJ
 | | Reconstructed ancestor of HIUases and Transthyretins | | Descriptor: | 1,2-ETHANEDIOL, 3,5,3',5'-TETRAIODO-L-THYRONINE, TTR ancestor | | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | | Deposit date: | 2020-10-26 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
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1UWT
 | | Structure of beta-glycosidase from Sulfolobus solfataricus in complex with D-galactohydroximo-1,5-lactam | | Descriptor: | (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-PIPERIDINONE, ACETATE ION, BETA-GALACTOSIDASE | | Authors: | Gloster, T.M, Roberts, S, Ducros, V.M.-A, Perugino, G, Rossi, M, Hoos, R, Moracci, M, Vasella, A, Davies, G.J. | | Deposit date: | 2004-02-11 | | Release date: | 2004-05-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural studies of the beta-glycosidase from Sulfolobus solfataricus in complex with covalently and noncovalently bound inhibitors.
Biochemistry, 43, 2004
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1APH
 | | CONFORMATIONAL CHANGES IN CUBIC INSULIN CRYSTALS IN THE PH RANGE 7-11 | | Descriptor: | 1,2-DICHLOROETHANE, INSULIN A CHAIN (PH 7), INSULIN B CHAIN (PH 7) | | Authors: | Gursky, O, Badger, J, Li, Y, Caspar, D.L.D. | | Deposit date: | 1992-10-30 | | Release date: | 1993-01-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational changes in cubic insulin crystals in the pH range 7-11.
Biophys.J., 63, 1992
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4DIG
 | | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with N-acetylmuramyl l-alanyl d-isoglutamine at 1.8 A Resolution | | Descriptor: | 2-acetamido-2-deoxy-alpha-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: | Shukla, P.K, Gautam, L, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-01-31 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with N-acetylmuramyl l-alanyl d-isoglutamine at 1.8 A Resolution
To be Published
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7G7C
 | | Crystal Structure of rat Autotaxin in complex with 4-[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one, i.e. SMILES c1(cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F)cc1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 microM | | Descriptor: | 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G6U
 | | Crystal Structure of rat Autotaxin in complex with N-cyclopentyl-4-[3-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide, i.e. SMILES c1(ccc(c(c1)Cl)Cl)CNC(=O)CN1C(=O)c2cc(ccc2N=C1)N1CCN(CC1)C(=O)NC1CCCC1 with IC50=0.0215151 microM | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Martin-Rainer, E, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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5RWO
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434898 | | Descriptor: | 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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7G7A
 | | Crystal Structure of rat Autotaxin in complex with 2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5-one, i.e. SMILES O=C1N2C=C(c3ccc(Cl)cc3)N=C2N(C(=C1)C)CCCCC with IC50=0.0671599 microM | | Descriptor: | (4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Mattei, P, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G7R
 | | Crystal Structure of rat Autotaxin in complex with 3-[(Z)-1-butan-2-yloxy-2-(2,4-dichlorophenyl)ethenyl]pyridine, i.e. SMILES C(=Cc1c(cc(cc1)Cl)Cl)(/c1cccnc1)O[C@@H](CC)C with IC50=0.375554 microM | | Descriptor: | 3-[(Z)-1-{[(2S)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]pyridine, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Pfiffner, A, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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7G6A
 | | Crystal Structure of rat Autotaxin in complex with 5-(1-acetyl-4-piperidyl)-4-[(E)-[3,5-bis(trifluoromethyl)phenyl]azo]-1,2-dihydropyrazol-3-one, i.e. SMILES CC(=O)N1CCC(CC1)C2=C(N=Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)NN2 with IC50=2.9986 microM | | Descriptor: | 5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one, ACETATE ION, CALCIUM ION, ... | | Authors: | Stihle, M, Benz, J, Hunziker, D, Rudolph, M.G. | | Deposit date: | 2023-06-05 | | Release date: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal Structure of a rat Autotaxin complex
To be published
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3G11
 | | Structure of E. coli FabF(C163Q) in complex with dihydrophenyl platensimycin | | Descriptor: | 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | | Authors: | Soisson, S.M, Parthasarathy, G. | | Deposit date: | 2009-01-29 | | Release date: | 2009-03-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis and biological evaluation of platensimycin analogs.
Bioorg.Med.Chem.Lett., 19, 2009
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3FYE
 | | Catalytic core subunits (I and II) of cytochrome c oxidase from Rhodobacter sphaeroides in the reduced state | | Descriptor: | CADMIUM ION, CALCIUM ION, COPPER (I) ION, ... | | Authors: | Qin, L, Mills, D.A, Proshlyakov, D.A, Hiser, C, Ferguson-Miller, S. | | Deposit date: | 2009-01-22 | | Release date: | 2009-06-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Redox dependent conformational changes in cytochrome c oxidase suggest a gating mechanism for proton uptake.
Biochemistry, 48, 2009
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3G2N
 | | Crystal structure of N-acylglucosylamine with glycogen phosphorylase | | Descriptor: | Glycogen phosphorylase, muscle form, N-(phenylcarbonyl)-beta-D-glucopyranosylamine | | Authors: | Chrysina, E.D, Bokor, E, Alexacou, K.-M, Charavgi, M.-D, Oikonomakos, G.N, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2009-01-31 | | Release date: | 2010-02-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Amide-1,2,3-triazole bioisosterism: the glycogen phosphorylase case
Tetrahedron: Asymmetry, 20, 2009
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