F49-PB(V5_C6)pair of peptide bonds in interaction with F50From Dataset: JSCH-2005 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: X-ray structure, PDB ID 1RB9, hydrogens optimized Tags: Complex, JSCH-2005, amino acid pair, rubredoxin 1RB21 Structure:
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C 0.0000000 0.0000000 0.0000000 C 0.0000000 0.0000000 1.4500000 O 1.0605000 0.0000000 2.0617000 C -1.3025000 -0.0026000 2.2005000 N -1.1325000 -0.7454000 3.4342000 C -1.7285000 1.4521000 2.4729000 C -3.1721000 1.6196000 2.7896000 C -3.7224000 1.0671000 3.9259000 C -5.0578000 1.2973000 4.2152000 C -5.8392000 2.0410000 3.3627000 C -5.3201000 2.5788000 2.2409000 C -4.0078000 2.3674000 1.9533000 H -0.5152000 0.8881000 -0.3630000 H -0.5116000 -0.8902000 -0.3630000 H 1.0267000 0.0021000 -0.3630000 H -1.9878000 -0.4422000 1.6536000 H -0.5228000 -1.5571000 3.2657000 H -0.7040000 -0.1363000 4.1465000 H -1.2066000 1.7970000 3.2139000 H -1.5182000 1.9893000 1.6928000 H -3.2030000 0.5450000 4.4922000 H -5.4279000 0.9458000 4.9920000 H -6.7372000 2.1753000 3.5644000 H -5.8515000 3.0876000 1.6720000 H -3.6544000 2.7304000 1.1736000 C -5.3036000 -0.9977000 0.7192000 N -5.1466000 -0.0344000 -0.3397000 C -3.9941000 0.2499000 -0.8735000 O -2.9416000 -0.2551000 -0.5059000 C -4.0784000 1.2291000 -2.0339000 H -3.0793000 1.4157000 -2.4247000 H -4.7029000 0.8074000 -2.8201000 H -4.5135000 2.1655000 -1.6878000 H -5.8464000 0.3697000 -0.6330000 H -6.3543000 -1.0623000 0.9982000 H -4.9582000 -1.9723000 0.3774000 H -4.7172000 -0.6869000 1.5825000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2631 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -8.2 |