Year: 2023
Type: article
Abstract: The crystal structure of the domain of unknown function family 507 protein from Aquifex aeolicus is reported (AaDUF507, UniProt O67633, 183 residues). The structure was determined in two space groups (C2221 and P3221) at 1.9 Å resolution. The phase problem was solved by molecular replacement using an AlphaFold model as the search model. AaDUF507 is a Y-shaped α-helical protein consisting of an anti-parallel 4-helix bundle base and two helical arms that extend 30-Å from the base. The two crystal structures differ by a 25° rigid body rotation of the C-terminal arm. The tertiary structure exhibits pseudo-twofold symmetry. The structural symmetry mirrors internal sequence similarity: residues 11–57 and 102–148 are 30% identical and 53% similar with an E-value of 0.002. In one of the structures, electron density for an unknown ligand, consistent with nicotinamide or similar molecule, may indicate a functional site. Docking calculations suggest potential ligand binding hot spots in the region between the helical arms. Structure-based query of the Protein Data Bank revealed no other protein with a similar tertiary structure, leading us to propose that AaDUF507 represents a new protein fold.
Source: Scientific Reports
Authors: Cole E. McKay, Jianlin Cheng, John J. Tanner
Institution: University of Missouri
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,390
Awards: G1079818582, G1143651532, G1235180860, G1286236842, G1286251239, G1337544421, G1414775356, G1445641779, G1581387393, Circular dichroism spectrometer for the University of Missouri Molecular Interactions Core, G1816284028, G2202731092, G223002938, G2539837713, G2857863752, G30714459, G3083819904, A Pixel Array Detector System for Small Angle X-ray Scattering, G3258516066, G3432487278, G365575497, G382641700, G419881185, G42916606, G4501827968, G498139845, G5849692847, G5885332871, G6173709932, G6188209572, G6206027980, G650090426, G654302390, G7354628648, Distance-based ab initio protein structure prediction, G7787287669, G805243471, G8229677252, G8327918176, G9000054807, G9000263589, ALS Efficiently Networking Advanced Beam Line Experiments (ALS-ENABLE), G969889393
OpenAlex ID: W4385987632