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. 2021 Jan 19;125(3):754–769. doi: 10.1021/acs.jpca.0c09033

Figure 8.

Figure 8

Structure of SH3 obtained from TREDOR distances and TALOS-N backbone dihedral angle restraints. (A) 20 lowest energy structures of 100 calculated structures from a CYANA calculation. The structurally defined region from residues 11–58 is shown. The backbone ensemble rmsd of 20 structures is 1.8 Å for these residues. (B) Comparison of the lowest-energy TREDOR structure with the reference crystal structure (PDB-code 2NUZ, orange), revealing the correct overall fold of SH3. The rmsd of the TREDOR-calculated structure vs the crystal structure A (upper panel) is 2.1 Å. (C) TREDOR-derived restraints faithfully reproduced the crystal SH3 structure, as shown by the low residue specific all-atom rmsd values across the sequence to both conformations in the crystal structure (conformers A and B). Including side-chain to side-chain contacts (black line), which are a unique feature of TREDOR, increases the accuracy in the loop region (blue shading) compared with the structure calculated without (yellow line). Dashed lines indicate residues with side-chain proton to side-chain carbon contacts.