5L23
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6GWF
| Alpha-galactosidase mutant D387A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 2,4-dinitro leaving group | Descriptor: | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Gloster, T.M, Oehler, V. | Deposit date: | 2018-06-24 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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4QGI
| X-ray crystal structure of HIV-1 protease variant G48T/L89M in complex with Saquinavir | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, GLYCEROL, Protease | Authors: | Mahon, B.P, McKenna, R, Goldfarb, N. | Deposit date: | 2014-05-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency. Biochemistry, 54, 2015
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7T5J
| Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine) | Descriptor: | (2S)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | Deposit date: | 2021-12-12 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids to be published
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5L3O
| Crystal Structure of Human Carbonic Anhydrase II in Complex with a Quinoline Oligoamide Foldamer | Descriptor: | 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid, 8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid, 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid, ... | Authors: | Jewginski, M, Langlois d'Estaintot, B, Granier, T, Huc, Y. | Deposit date: | 2016-05-24 | Release date: | 2017-03-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Self-Assembled Protein-Aromatic Foldamer Complexes with 2:3 and 2:2:1 Stoichiometries. J. Am. Chem. Soc., 139, 2017
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7T0Q
| human triosephosphate isomerase mutant v154m | Descriptor: | 2-PHOSPHOGLYCOLIC ACID, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Romero, J.M. | Deposit date: | 2021-11-30 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | human triosephosphate isomerase mutant v154m To Be Published
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1DQD
| CRYSTAL STRUCTURE OF FAB HGR-2 F6, A COMPETITIVE ANTAGONIST OF THE GLUCAGON RECEPTOR | Descriptor: | FAB HGR-2 F6 | Authors: | Wright, L.M, Brzozowski, A.M, Hubbard, R.E, Pike, A.C.W, Roberts, S.M, Skovgaard, R.N, Svendsen, I, Vissing, H, Bywater, R.P. | Deposit date: | 2000-01-04 | Release date: | 2000-05-10 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Fab hGR-2 F6, a competitive antagonist of the glucagon receptor. Acta Crystallogr.,Sect.D, 56, 2000
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6F5B
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8TBE
| Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir | Descriptor: | 3C-like proteinase nsp5, Pomotrelvir bound form | Authors: | Olland, A, Fontano, E, White, A. | Deposit date: | 2023-06-28 | Release date: | 2023-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Evaluation of in vitro antiviral activity of SARS-CoV-2 M pro inhibitor pomotrelvir and cross-resistance to nirmatrelvir resistance substitutions. Antimicrob.Agents Chemother., 67, 2023
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6F5F
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8T5I
| Crystal structure of human WDR5 in complex with MR4397 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide, ... | Authors: | Kimani, S, Dong, A, Li, F, Loppnau, P, Ackloo, S, Vedadi, M, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | Deposit date: | 2023-06-13 | Release date: | 2023-08-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human WDR5 in complex with MR4397 To be published
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4QK2
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7T5I
| Crystal Structure of Strictosidine Synthase in complex with R-IPA(2-(1H-indol-3-yl) propan-1-amine) | Descriptor: | (2R)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | Deposit date: | 2021-12-12 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids to be published
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7T91
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6JQZ
| ZHD/H242A complex with ZEN | Descriptor: | (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, GLYCEROL, Zearalenone hydrolase | Authors: | Hu, X.J. | Deposit date: | 2019-04-02 | Release date: | 2020-04-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure of ZHD complex To Be Published
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7TB0
| E. faecium MurAA in complex with fosfomycin and UNAG | Descriptor: | CHLORIDE ION, POTASSIUM ION, SODIUM ION, ... | Authors: | Zhou, Y, Shamoo, Y. | Deposit date: | 2021-12-21 | Release date: | 2022-12-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Enolpyruvate transferase MurAA A149E , identified during adaptation of Enterococcus faecium to daptomycin, increases stability of MurAA-MurG interaction. J.Biol.Chem., 299, 2023
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8TNE
| Crystal structure of bacterial pectin methylesterase Pme8A from rumen Butyrivibrio | Descriptor: | 1,2-ETHANEDIOL, Pectinesterase | Authors: | Carbone, V, Reilly, K, Sang, C, Schofield, L, Ronimus, R, Kelly, W.J, Attwood, G.T, Palevich, N. | Deposit date: | 2023-08-01 | Release date: | 2023-08-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Bacterial Pectin Methylesterases Pme8A and PmeC2 from Rumen Butyrivibrio . Int J Mol Sci, 24, 2023
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6JR6
| Flavobacterium johnsoniae GH31 dextranase, FjDex31A | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Candidate alpha-glycosidase Glycoside hydrolase family 31 | Authors: | Tonozuka, T. | Deposit date: | 2019-04-02 | Release date: | 2019-04-24 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural insights into polysaccharide recognition by Flavobacterium johnsoniae dextranase, a member of glycoside hydrolase family 31. Febs J., 287, 2020
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5L62
| Yeast 20S proteasome with human beta5c (1-138) and human beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 16 | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2016-05-28 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A humanized yeast proteasome identifies unique binding modes of inhibitors for the immunosubunit beta 5i. EMBO J., 35, 2016
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6JGT
| Crystal structure of barley exohydrolaseI W434Y mutant in complex with methyl 6-thio-beta-gentiobioside. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-14 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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8TMS
| Crystal structure of bacterial pectin methylesterase PmeC2 from rumen Butyrivibrio | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Pectinesterase | Authors: | Carbone, V, Reilly, K, Sang, C, Schofield, L, Ronimus, R, Kelly, W.J, Attwood, G.T, Palevich, N. | Deposit date: | 2023-07-30 | Release date: | 2023-08-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Bacterial Pectin Methylesterases Pme8A and PmeC2 from Rumen Butyrivibrio . Int J Mol Sci, 24, 2023
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6EXW
| Crystal structure of cIAP1-BIR3 in complex with a covalently bound SM | Descriptor: | (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Corti, A, Cossu, F, Milani, M, Mastrangelo, E. | Deposit date: | 2017-11-10 | Release date: | 2018-08-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs. FEBS J., 285, 2018
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6F72
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5L9K
| OCEANOBACILLUS IHEYENSIS MACRODOMAIN WITH ADPR | Descriptor: | GLYCEROL, MACROD-TYPE MACRODOMAIN, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | Authors: | Gil-Ortiz, F, Zapata-Perez, R, Martinez, A.B, Juanhuix, J, Sanchez-Ferrer, A. | Deposit date: | 2016-06-10 | Release date: | 2017-05-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural and functional analysis of Oceanobacillus iheyensis macrodomain reveals a network of waters involved in substrate binding and catalysis. Open Biol, 7, 2017
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5L9Z
| Crystal structure of human heparanase nucleophile mutant (E343Q), in complex with unreacted glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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