7Q2T
 
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7Q5C
 | | Crystal structure of OmpG in space group 96 | | Descriptor: | Outer membrane porin G, SODIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Nguyen, T.T.M, Khan, A.R, Barringer, R, McManus, J.J, Race, P.R. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.717 Å) | | Cite: | Experimental phase diagrams to optimise OmpG
To Be Published
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7PCM
 | | BurG (holo) in complex with (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate (13): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7Q1O
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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2UDP
 | | UDP-GALACTOSE 4-EPIMERASE COMPLEXED WITH UDP-PHENOL | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHENYL-URIDINE-5'-DIPHOSPHATE, ... | | Authors: | Thoden, J.B, Gulick, A.M, Holden, H.M. | | Deposit date: | 1997-03-08 | | Release date: | 1998-03-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High-resolution X-ray structure of UDP-galactose 4-epimerase complexed with UDP-phenol.
Protein Sci., 5, 1996
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8HWN
 | | aldo-keto reductase DepB | | Descriptor: | CHLORIDE ION, DepB, SODIUM ION | | Authors: | Chen, M, Yang, H, Lu, F. | | Deposit date: | 2022-12-31 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of DepB capable of DON detoxification
To Be Published
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7Q5F
 | | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7Q5E
 | | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7PUX
 | | Structure of p97 N-D1(L198W) in complex with Fragment TROLL2 | | Descriptor: | (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol, ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bothe, S, Schindelin, H. | | Deposit date: | 2021-10-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97
Commun Chem, 5, 2022
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3F83
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3FCI
 | | Complex of UNG2 and a fragment-based designed inhibitor | | Descriptor: | 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid, SODIUM ION, THIOCYANATE ION, ... | | Authors: | Bianchet, M.A, Chung, S, Parker, J.B, Amzel, L.M, Stivers, J.T. | | Deposit date: | 2008-11-21 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Impact of linker strain and flexibility in the design of a fragment-based inhibitor
Nat.Chem.Biol., 5, 2009
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3FJU
 | | Ascaris suum carboxypeptidase inhibitor in complex with human carboxypeptidase A1 | | Descriptor: | ACETATE ION, CACODYLATE ION, Carboxypeptidase A inhibitor, ... | | Authors: | Sanglas, L, Aviles, F.X, Huber, R, Gomis-Ruth, F.X, Arolas, J.L. | | Deposit date: | 2008-12-15 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mammalian metallopeptidase inhibition at the defense barrier of Ascaris parasite
Proc.Natl.Acad.Sci.USA, 106, 2009
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3FOJ
 | | Crystal Structure of SSP1007 From Staphylococcus saprophyticus subsp. saprophyticus. Northeast Structural Genomics Target SyR101A. | | Descriptor: | SODIUM ION, uncharacterized protein | | Authors: | Seetharaman, J, Abashidze, M, Wang, H, Janjua, H, Foote, E.L, Xiao, R, Everett, J.K, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2008-12-30 | | Release date: | 2009-01-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of SSP1007 From Staphylococcus saprophyticus subsp. saprophyticus. Northeast Structural Genomics Target SyR101A.
To be Published
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1WNW
 | | D136N mutant of Heme Oxygenase from Corynebacterium diphtheriae (HmuO) | | Descriptor: | Heme oxygenase, IODIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Unno, M, Matsui, T, Ikeda-Saito, M. | | Deposit date: | 2004-08-10 | | Release date: | 2004-11-09 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Roles of Distal Asp in Heme Oxygenase from Corynebacterium diphtheriae, HmuO: A WATER-DRIVEN OXYGEN ACTIVATION MECHANISM
J.Biol.Chem., 280, 2005
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7QNY
 | | The receptor binding domain of SARS-CoV-2 spike glycoprotein in complex with COVOX-58 and COVOX-158 Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COVOX-158 heavy chain, COVOX-158 light chain, ... | | Authors: | Zhou, D, Ren, J, Stuart, D.I. | | Deposit date: | 2021-12-23 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | SARS-CoV-2 Omicron-B.1.1.529 leads to widespread escape from neutralizing antibody responses.
Cell, 185, 2022
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7QBU
 | | B12-dependent radical SAM methyltransferase, Mmp10 with [4Fe-4S] cluster, cobalamin, and S-methyl-5'-thioadenosine bound. | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CO-METHYLCOBALAMIN, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fyfe, C.D, Chavas, L.M.G, Legrand, P, Benjdia, A, Berteau, O. | | Deposit date: | 2021-11-19 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Crystallographic snapshots of a B 12 -dependent radical SAM methyltransferase.
Nature, 602, 2022
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7QBT
 | | B12-dependent radical SAM methyltransferase, Mmp10 with [4Fe-4S] cluster, cobalamin, and S-methyl-5'-thioadenosine bound. | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, CO-METHYLCOBALAMIN, FE (III) ION, ... | | Authors: | Fyfe, C.D, Chavas, L.M.G, Legrand, P, Benjdia, A, Berteau, O. | | Deposit date: | 2021-11-19 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic snapshots of a B 12 -dependent radical SAM methyltransferase.
Nature, 602, 2022
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | Authors: | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Benzothiazole Derived Monosaccharides as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3
To Be Published
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7QBS
 | | B12-dependent radical SAM methyltransferase, Mmp10 with [4Fe-4S] cluster, cobalamin, S-adenosyl-L-methionine, and peptide bound. | | Descriptor: | CO-METHYLCOBALAMIN, FE (III) ION, IRON/SULFUR CLUSTER, ... | | Authors: | Bernardo-Garcia, N, Fyfe, C.D, Chavas, L.M.G, Legrand, P, Benjdia, A, Berteau, O. | | Deposit date: | 2021-11-19 | | Release date: | 2022-02-02 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.327 Å) | | Cite: | Crystallographic snapshots of a B 12 -dependent radical SAM methyltransferase.
Nature, 602, 2022
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7QBV
 | | B12-dependent radical SAM methyltransferase, Mmp10 with [4Fe-4S] cluster, cobalamin, and S-adenosyl-L-homocysteine bound. | | Descriptor: | CO-METHYLCOBALAMIN, FE (III) ION, IRON/SULFUR CLUSTER, ... | | Authors: | Fyfe, C.D, Chavas, L.M.G, Legrand, P, Benjdia, A, Berteau, O. | | Deposit date: | 2021-11-19 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Crystallographic snapshots of a B 12 -dependent radical SAM methyltransferase.
Nature, 602, 2022
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1U02
 | | Crystal structure of trehalose-6-phosphate phosphatase related protein | | Descriptor: | GLYCEROL, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Krishnamurthy, N.R, Kumaran, D, Swaminathan, S, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2004-07-12 | | Release date: | 2004-07-20 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of trehalose-6-phosphate phosphatase-related protein: biochemical and biological implications.
Protein Sci., 15, 2006
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8HZV
 | | The crystal structure of a Radical SAM Enzyme DesII | | Descriptor: | GLYCEROL, IRON/SULFUR CLUSTER, METHIONINE, ... | | Authors: | Hou, X.L, Zhou, J.H. | | Deposit date: | 2023-01-09 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.33001685 Å) | | Cite: | Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII.
Adv Sci, 2024
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8J6G
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2V6F
 | | Structure of Progesterone 5beta-Reductase from Digitalis Lanata | | Descriptor: | PROGESTERONE 5-BETA-REDUCTASE, SODIUM ION | | Authors: | Thorn, A, Egerer-Sieber, C, Jaeger, C.M, Herl, V, Mueller-Uri, F, Kreis, W, Muller, Y.A. | | Deposit date: | 2007-07-18 | | Release date: | 2007-11-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Crystal Structure of Progesterone 5{Beta}-Reductase from Digitalis Lanata Defines a Novel Class of Short Chain Dehydrogenases/Reductases.
J.Biol.Chem., 283, 2008
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3F2M
 | | Urate oxidase complexed with 8-azaxanthine at 150 MPa | | Descriptor: | 8-AZAXANTHINE, SODIUM ION, Uricase | | Authors: | Colloc'h, N, Girard, E, Kahn, R, Fourme, R. | | Deposit date: | 2008-10-30 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function perturbation and dissociation of tetrameric urate oxidase by high hydrostatic pressure.
Biophys.J., 98, 2010
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