5O9Q
| Crystal structure of ScGas2 in complex with compound 6 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5OA2
| Crystal structure of ScGas2 in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, SULFATE ION, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9R
| Crystal structure of ScGas2 in complex with compound 9 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5OMO
| CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH WITH 3S-HYDROXY-DECANOYL-COA AND 3-KETO-DECANOYL-COA | Descriptor: | (S)-3-HYDROXYDECANOYL-COA, 3-KETO-DECANOYL-COA, GLYCEROL, ... | Authors: | Kasaragod, P, Kiema, T.-R, Schmitz, W, Hiltunen, J.K, Wierenga, R.K. | Deposit date: | 2017-08-01 | Release date: | 2017-09-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME
TYPE 1 (RPMFE1) COMPLEXED WITH 3S-HYDROXY-DECANOYL-COA AND 3-
KETO-DECANOYL-COA Not Published
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6IO9
| The structure of apo-UdgX | Descriptor: | IRON/SULFUR CLUSTER, Phage SPO1 DNA polymerase-related protein, SULFATE ION | Authors: | Xie, W, Tu, J. | Deposit date: | 2018-10-29 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Suicide inactivation of the uracil DNA glycosylase UdgX by covalent complex formation. Nat.Chem.Biol., 15, 2019
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6IOB
| The structure of the H109A mutant of UdgX in complex with uracil | Descriptor: | IRON/SULFUR CLUSTER, Phage SPO1 DNA polymerase-related protein, URACIL | Authors: | Xie, W, Tu, J. | Deposit date: | 2018-10-29 | Release date: | 2019-07-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Suicide inactivation of the uracil DNA glycosylase UdgX by covalent complex formation. Nat.Chem.Biol., 15, 2019
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6URC
| Crystal structure of IRE1a in complex with compound 18 | Descriptor: | 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide, GLYCEROL, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H.H, Wang, W. | Deposit date: | 2019-10-23 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OPZ
| Crystal structure of Serratia marcescens L-Ala D-Glu endopeptidase ChiX | Descriptor: | CHLORIDE ION, ChiX, ZINC ION | Authors: | Owen, R.A, Fyfe, P.K, Lodge, A, Biboy, J, Vollmer, W, Hunter, W.N, Sargent, F. | Deposit date: | 2017-08-10 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structure and activity of ChiX: a peptidoglycan hydrolase required for chitinase secretion by Serratia marcescens. Biochem. J., 475, 2018
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2WBB
| FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4-METHYLBENZENESULFONAMIDE | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | Deposit date: | 2009-02-26 | Release date: | 2009-12-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes. Bioorg.Med.Chem.Lett., 20, 2010
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5NEY
| Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, CYS-TRD-TRP-LYD-LYS-LYD-LYS-LYD-TRP-TRD-CYS-ALA, ... | Authors: | Reymond, J.-L, Darbre, T, Stocker, A, Hong, W, van Delden, C, Koehler, T, Luscher, A, Visini, R, Fu, Y, Di Bonaventura, I, He, R. | Deposit date: | 2017-03-13 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa. Chem Sci, 8, 2017
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5MZZ
| Crystal structure of the decarboxylase AibA/AibB in complex with 3-methylglutaconate | Descriptor: | 3-methylpent-2-enedioic acid, ACETATE ION, GLYCEROL, ... | Authors: | Bock, T, Luxenburger, E, Hoffmann, J, Schuetza, V, Feiler, C, Mueller, R, Blankenfeldt, W. | Deposit date: | 2017-02-02 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | AibA/AibB Induces an Intramolecular Decarboxylation in Isovalerate Biosynthesis by Myxococcus xanthus. Angew. Chem. Int. Ed. Engl., 56, 2017
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5NCI
| GriE in complex with cobalt, alpha-ketoglutarate and l-leucine | Descriptor: | 2-OXOGLUTARIC ACID, COBALT (II) ION, LEUCINE, ... | Authors: | Lukat, P, Blankenfeldt, W, Mueller, R. | Deposit date: | 2017-03-05 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Biosynthesis of methyl-proline containing griselimycins, natural products with anti-tuberculosis activity. Chem Sci, 8, 2017
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2WIP
| STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID | Descriptor: | 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid, CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, ... | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | Deposit date: | 2009-05-14 | Release date: | 2009-07-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor. J.Med.Chem., 52, 2009
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5OQ1
| Crystal structure of Serratia marcescens ChiX (used as MR model for superior PDB 5OPZ) | Descriptor: | CHLORIDE ION, ChiX, ZINC ION | Authors: | Owen, R.A, Fyfe, P.K, Lodge, A, Biboy, J, Vollmer, W, Hunter, W.N, Sargent, F. | Deposit date: | 2017-08-10 | Release date: | 2018-01-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structure and activity of ChiX: a peptidoglycan hydrolase required for chitinase secretion by Serratia marcescens. Biochem. J., 475, 2018
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6VE9
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6VHJ
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5OW7
| VDR complex | Descriptor: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N, Li, W. | Deposit date: | 2017-08-31 | Release date: | 2018-02-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Investigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities. Sci Rep, 8, 2018
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2X9K
| Structure of a E.coli porin | Descriptor: | OUTER MEMBRANE PROTEIN G, octyl beta-D-glucopyranoside | Authors: | Korkmaz-Ozkan, F, Koster, S, Kuhlbrandt, W, Mantele, W, Yildiz, O. | Deposit date: | 2010-03-21 | Release date: | 2011-01-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Correlation between the Ompg Secondary Structure and its Ph-Dependent Alterations Monitored by Ftir. J.Mol.Biol., 401, 2010
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3B4O
| Crystal structure of phenazine biosynthesis protein PhzA/B from Burkholderia cepacia R18194, apo form | Descriptor: | ACETATE ION, Phenazine biosynthesis protein A/B | Authors: | Ahuja, E.G, Janning, P, Mentel, M, Graebsch, A, Breinbauer, R, Blankenfeldt, W. | Deposit date: | 2007-10-24 | Release date: | 2008-12-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis. J.Am.Chem.Soc., 130, 2008
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2WIH
| STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | Deposit date: | 2009-05-13 | Release date: | 2009-07-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor. J.Med.Chem., 52, 2009
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2WVP
| Synthetically modified OmpG | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-ETHANEDIOL, N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE, ... | Authors: | Grosse, W, Reiss, P, Reitz, S, Cebi, M, Luebben, W, Koert, U, Essen, L.-O. | Deposit date: | 2009-10-19 | Release date: | 2010-07-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Functional Characterization of a Synthetically Modified Ompg. Bioorg.Med.Chem., 18, 2010
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3B9O
| long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN | Descriptor: | Alkane monooxygenase, FLAVIN MONONUCLEOTIDE | Authors: | Li, L, Yang, W, Xu, F, Bartlam, M, Rao, Z. | Deposit date: | 2007-11-06 | Release date: | 2008-01-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN: unveiling the long-chain alkane hydroxylase J.Mol.Biol., 376, 2008
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1BJZ
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3B9N
| Crystal structure of long-chain alkane monooxygenase (LadA) | Descriptor: | Alkane monooxygenase | Authors: | Li, L, Yang, W, Xu, F, Bartlam, M, Rao, Z. | Deposit date: | 2007-11-06 | Release date: | 2008-01-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN: unveiling the long-chain alkane hydroxylase J.Mol.Biol., 376, 2008
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3B4P
| Crystal structure of phenazine biosynthesis protein PhzA/B from Burkholderia cepacia R18194, complex with 2-(cyclohexylamino)benzoic acid | Descriptor: | 2-(cyclohexylamino)benzoic acid, ACETATE ION, AZIDE ION, ... | Authors: | Ahuja, E.G, Janning, P, Mentel, M, Graebsch, A, Breinbauer, R, Blankenfeldt, W. | Deposit date: | 2007-10-24 | Release date: | 2008-12-30 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis. J.Am.Chem.Soc., 130, 2008
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