IBBR Publications

Anderson KW, Mast N, Hudgens JW, Lin JB, Turko IV, Pikuleva IA. Mapping of the Allosteric Site in Cholesterol Hydroxylase CYP46A1 for Efavirenz, a Drug That Stimulates Enzyme Activity. J Biol Chem. 2016 ;291(22):11876-86.

Gruschus JM, Jiang Z, Yap TLeong, Hill SA, Grishaev A, Piszczek G, Sidransky E, Lee JC. Dissociation of glucocerebrosidase dimer in solution by its co-factor, saposin C. Biochem Biophys Res Commun. 2015 ;457(4):561-6.

Venditti V, Schwieters CD, Grishaev A, G Clore M. Dynamic equilibrium between closed and partially closed states of the bacterial Enzyme I unveiled by solution NMR and X-ray scattering. Proc Natl Acad Sci U S A. 2015 ;112(37):11565-70.

Trastoy B, Lomino JV, Pierce BG, Carter LG, Günther S, Giddens JP, Snyder GA, Weiss TM, Weng Z, Wang L-X, et al. Crystal structure of Streptococcus pyogenes EndoS, an immunomodulatory endoglycosidase specific for human IgG antibodies. Proc Natl Acad Sci U S A. 2014 ;111(18):6714-9.

Nagagarajan S, Xue F, Mackerell AD. Impact of substrate protonation and tautomerization states on interactions with the active site of arginase I. J Chem Inf Model. 2013 ;53(2):452-60.

E Raman P, Yu W, Lakkaraju SK, Mackerell AD. Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach. J Chem Inf Model. 2013 ;53(12):3384-98.

Yu B, Liu W, Yu W-M, Loh ML, Alter S, Guvench O, Mackerell AD, Da Tang L-, Qu C-K. Targeting protein tyrosine phosphatase SHP2 for the treatment of PTPN11-associated malignancies. Mol Cancer Ther. 2013 ;12(9):1738-48.

Manvilla BA, Maiti A, Begley MC, Toth EA, Drohat AC. Crystal structure of human methyl-binding domain IV glycosylase bound to abasic DNA. J Mol Biol. 2012 ;420(3):164-75.

Purushottamachar P, Patel JB, Gediya LK, Clement OO, Njar VCO. First chemical feature-based pharmacophore modeling of potent retinoidal retinoic acid metabolism blocking agents (RAMBAs): identification of novel RAMBA scaffolds. Eur J Med Chem. 2012 ;47(1):412-23.

Maiti A, Noon MS, Mackerell AD, Pozharski E, Drohat AC. Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNA. Proc Natl Acad Sci U S A. 2012 ;109(21):8091-6.

Ladner JE, Atanasova V, Dolezelova Z, Parsons JF. Structure and activity of PA5508, a hexameric glutamine synthetase homologue. Biochemistry. 2012 ;51(51):10121-3.

Bera AK, Atanasova V, Dhanda A, Ladner JE, Parsons JF. Structure of aminodeoxychorismate synthase from Stenotrophomonas maltophilia. Biochemistry. 2012 ;51(51):10208-17.

D Gallagher T, Kim S-K, Robinson H, Reddy PT. Active-site structure of class IV adenylyl cyclase and transphyletic mechanism. J Mol Biol. 2011 ;405(3):787-803.

Takayama Y, Schwieters CD, Grishaev A, Ghirlando R, G Clore M. Combined use of residual dipolar couplings and solution X-ray scattering to rapidly probe rigid-body conformational transitions in a non-phosphorylatable active-site mutant of the 128 kDa enzyme I dimer. J Am Chem Soc. 2011 ;133(3):424-7.

Lim K, Pullalarevu S, Surabian KTalin, Howard A, Suzuki T, Moult J, Herzberg O. Structural basis for the mechanism and substrate specificity of glycocyamine kinase, a phosphagen kinase family member. Biochemistry. 2010 ;49(9):2031-41.

Chen C, Sun Q, Narayanan B, Nuss DL, Herzberg O. Structure of oxalacetate acetylhydrolase, a virulence factor of the chestnut blight fungus. J Biol Chem. 2010 ;285(34):26685-96.

Galkin A, Kulakova L, Wu R, Nash TE, Dunaway-Mariano D, Herzberg O. X-ray structure and characterization of carbamate kinase from the human parasite Giardia lamblia. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2010 ;66(Pt 4):386-90.

Dexheimer TS, Gediya LK, Stephen AG, Weidlich I, Antony S, Marchand C, Interthal H, Nicklaus M, Fisher RJ, Njar VCO, et al. 4-Pregnen-21-ol-3,20-dione-21-(4-bromobenzenesulfonate) (NSC 88915) and related novel steroid derivatives as tyrosyl-DNA phosphodiesterase (Tdp1) inhibitors. J Med Chem. 2009 ;52(22):7122-31.

Mast N, Liao W-L, Pikuleva IA, Turko IV. Combined use of mass spectrometry and heterologous expression for identification of membrane-interacting peptides in cytochrome P450 46A1 and NADPH-cytochrome P450 oxidoreductase. Arch Biochem Biophys. 2009 ;483(1):81-9.

Coskuner O, Bergeron DE, Rincon L, Hudgens JW, Gonzalez CA. Identification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution. J Phys Chem A. 2009 ;113(11):2491-9.

Galkin A, Li Z, Li L, Kulakova L, Pal LR, Dunaway-Mariano D, Herzberg O. Structural insights into the substrate binding and stereoselectivity of giardia fructose-1,6-bisphosphate aldolase. Biochemistry. 2009 ;48(14):3186-96.

Narayanan B, Niu W, Joosten H-J, Li Z, Kuipers RKP, Schaap PJ, Dunaway-Mariano D, Herzberg O. Structure and function of 2,3-dimethylmalate lyase, a PEP mutase/isocitrate lyase superfamily member. J Mol Biol. 2009 ;386(2):486-503.

Sakakibara N, Kelman LM, Kelman Z. Unwinding the structure and function of the archaeal MCM helicase. Mol Microbiol. 2009 ;72(2):286-96.

Galkin A, Kulakova L, Wu R, Gong M, Dunaway-Mariano D, Herzberg O. X-ray structure and kinetic properties of ornithine transcarbamoylase from the human parasite Giardia lamblia. Proteins. 2009 ;76(4):1049-53.

Kim S-K, Reddy SK, Nelson BC, Vasquez GB, Davis A, Howard AJ, Patterson S, Gilliland GL, Ladner JE, Reddy PT. Biochemical and structural characterization of the secreted chorismate mutase (Rv1885c) from Mycobacterium tuberculosis H37Rv: an *AroQ enzyme not regulated by the aromatic amino acids. J Bacteriol. 2006 ;188(24):8638-48.