2O4H
 
 | | Human brain aspartoacylase complex with intermediate analog (N-phosphonomethyl-L-aspartate) | | Descriptor: | Aspartoacylase, N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID, ZINC ION | | Authors: | Le Coq, J, Pavlovsky, A, Sanishvili, R, Viola, R.E. | | Deposit date: | 2006-12-04 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Examination of the Mechanism of Human Brain Aspartoacylase through the Binding of an Intermediate Analogue.
Biochemistry, 47, 2008
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5NN4
 | | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-acetyl-cysteine | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | | Authors: | Roig-Zamboni, V, Cobucci-Ponzano, B, Iacono, R, Ferrara, M.C, Germany, S, Parenti, G, Bourne, Y, Moracci, M. | | Deposit date: | 2017-04-08 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure of human lysosomal acid alpha-glucosidase-a guide for the treatment of Pompe disease.
Nat Commun, 8, 2017
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5NPB
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5A1P
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5N6C
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with NAD and L-Tartrate | | Descriptor: | D-3-phosphoglycerate dehydrogenase, L(+)-TARTARIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Unterlass, J.E, Basle, A, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | Deposit date: | 2017-02-14 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insights into the enzymatic activity and potential substrate promiscuity of human 3-phosphoglycerate dehydrogenase (PHGDH).
Oncotarget, 8, 2017
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6UNG
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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2OHO
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6UNJ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2019-10-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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5NDC
 | | Structure of ba3-type cytochrome c oxidase from Thermus thermophilus by serial femtosecond crystallography | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide IIA, ... | | Authors: | Andersson, R, Safari, C, Dods, R, Nango, E, Tanaka, R, Nakane, T, Tono, K, Joti, Y, Bath, P, Dunevall, E, Bosman, E, Nureki, O, Iwata, S, Neutze, R, Branden, G. | | Deposit date: | 2017-03-08 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Serial femtosecond crystallography structure of cytochrome c oxidase at room temperature.
Sci Rep, 7, 2017
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2V5I
 | | Structure of the receptor-binding protein of bacteriophage Det7: a podoviral tailspike in a myovirus | | Descriptor: | SALMONELLA TYPHIMURIUM DB7155 BACTERIOPHAGE DET7 TAILSPIKE, SODIUM ION | | Authors: | Walter, M, Fiedler, C, Grassl, R, Biebl, M, Rachel, R, Hermo-Parrado, X.L, Llamas-Saiz, A.L, Seckler, R, Miller, S, van Raaij, M.J. | | Deposit date: | 2007-07-05 | | Release date: | 2008-02-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the Receptor-Binding Protein of Bacteriophage Det7: A Podoviral Tail Spike in a Myovirus.
J.Virol., 82, 2008
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5OFL
 | | Crystal structure of CbXyn10C variant E140Q/E248Q complexed with cellohexaose | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Glycoside hydrolase family 48, SULFATE ION, ... | | Authors: | Hakulinen, N, Penttinen, L, Rouvinen, J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.871 Å) | | Cite: | Insights into the roles of non-catalytic residues in the active site of a GH10 xylanase with activity on cellulose.
J. Biol. Chem., 292, 2017
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5OJ4
 | | Crystal structure of Mycolicibacterium hassiacum glucosylglycerate hydrolase (MhGgH) D182A variant in complex with mannosylglycerate | | Descriptor: | (2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Cereija, T.B, Macedo-Ribeiro, S, Pereira, P.J.B. | | Deposit date: | 2017-07-20 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The structural characterization of a glucosylglycerate hydrolase provides insights into the molecular mechanism of mycobacterial recovery from nitrogen starvation.
Iucrj, 6, 2019
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5OL2
 | | The electron transferring flavoprotein/butyryl-CoA dehydrogenase complex from Clostridium difficile | | Descriptor: | Acyl-CoA dehydrogenase, CALCIUM ION, COENZYME A PERSULFIDE, ... | | Authors: | Demmer, J.K, Chowdhury, N.P, Selmer, T, Ermler, U, Buckel, W. | | Deposit date: | 2017-07-26 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The semiquinone swing in the bifurcating electron transferring flavoprotein/butyryl-CoA dehydrogenase complex from Clostridium difficile.
Nat Commun, 8, 2017
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5OAY
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5OHY
 | | A GH31 family sulfoquinovosidase in complex with aza-sugar inhibitor IFGSQ | | Descriptor: | 1,2-ETHANEDIOL, Alpha-glucosidase yihQ, PHOSPHATE ION, ... | | Authors: | Jin, Y, Williams, S.J, Goddard-Borger, E, Davies, G.J. | | Deposit date: | 2017-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and Biochemical Insights into the Function and Evolution of Sulfoquinovosidases.
ACS Cent Sci, 4, 2018
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5OK2
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5OKQ
 | | Non-conservatively refined structure of Gan1D-WT, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with 6-phospho-beta-galactose | | Descriptor: | 6-O-phosphono-beta-D-galactopyranose, GLYCEROL, IMIDAZOLE, ... | | Authors: | Lansky, S, Zehavi, A, Shoham, Y, Shoham, G. | | Deposit date: | 2017-07-25 | | Release date: | 2017-10-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for enzyme bifunctionality - the case of Gan1D from Geobacillus stearothermophilus.
FEBS J., 284, 2017
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3HM7
 | | Crystal structure of allantoinase from Bacillus halodurans C-125 | | Descriptor: | Allantoinase, ZINC ION | | Authors: | Patskovsky, Y, Romero, R, Rutter, M, Miller, S, Wasserman, S.R, Sauder, J.M, Raushel, F.M, Burley, S.K, Almo, S.C, New York Structural GenomiX Research Consortium (NYSGXRC), New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-05-28 | | Release date: | 2009-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Allantoinase from Bacillus Halodurans
To be Published
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5OFK
 | | Crystal structure of CbXyn10C variant E140Q/E248Q complexed with xyloheptaose | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Glycoside hydrolase family 48, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID), ... | | Authors: | Hakulinen, N, Penttinen, L, Rouvinen, J, Tu, T. | | Deposit date: | 2017-07-11 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Insights into the roles of non-catalytic residues in the active site of a GH10 xylanase with activity on cellulose.
J. Biol. Chem., 292, 2017
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5OFW
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide | | Descriptor: | 3-chloranyl-4-fluoranyl-benzamide, D-3-phosphoglycerate dehydrogenase | | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-08-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
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5OEH
 | | Molecular tweezers modulate 14-3-3 protein-protein interactions. | | Descriptor: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene, 14-3-3 protein sigma, CHLORIDE ION, ... | | Authors: | Bier, D, Ottmann, C. | | Deposit date: | 2017-07-07 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Molecular tweezers modulate 14-3-3 protein-protein interactions.
Nat Chem, 5, 2013
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5OFQ
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5NPD
 | | Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Aziridine probe CF021 | | Descriptor: | (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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5NPP
 | | 2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA | | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DIMETHYL SULFOXIDE, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | | Authors: | Bax, B.D, Chan, P.F, Stavenger, R.A. | | Deposit date: | 2017-04-18 | | Release date: | 2017-07-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6T9W
 | | Crystal structure of formate dehydrogenase FDH2 D222A/Q223R enzyme from Granulicella mallensis MP5ACTX8 in complex with NADP and azide. | | Descriptor: | AZIDE ION, Formate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | | Deposit date: | 2019-10-29 | | Release date: | 2020-08-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From the Amelioration of a NADP+-dependent Formate Dehydrogenase to the Discovery of a New Enzyme: Round Trip from Theory to Practice
Chemcatchem, 2020
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