F49-PB(Y4-V5)pair of peptide bonds in interaction with F49From 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 1RB20 Structure:
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O 0.0000000 0.0000000 0.0000000 C 0.0000000 0.0000000 1.2243000 C 1.3009000 0.0000000 1.9775000 N 2.2862000 -0.7407000 1.2138000 C 1.7468000 1.4556000 2.2103000 C 2.7421000 1.6251000 3.3026000 C 2.4337000 2.3723000 4.4444000 C 3.3382000 2.5856000 5.4374000 C 4.5704000 2.0503000 5.3265000 C 4.9198000 1.3073000 4.2236000 C 4.0025000 1.0752000 3.2115000 C -1.2560000 -0.0025000 1.9488000 H 1.1705000 -0.4399000 2.8444000 H 3.1517000 -0.7407000 1.7149000 H 2.6878000 -0.1309000 0.4867000 H 0.9649000 1.9913000 2.4180000 H 2.1272000 1.8014000 1.3881000 H 4.2345000 0.5536000 2.4786000 H 5.7784000 0.9575000 4.1561000 H 5.1936000 2.1858000 6.0036000 H 3.1099000 3.0939000 6.1819000 H 1.5811000 2.7336000 4.5278000 H -2.0835000 -0.0021000 1.2408000 H -1.3130000 -0.8929000 2.5733000 H -1.3148000 0.8855000 2.5764000 C -1.7349000 4.3741000 4.6348000 C -1.1755000 3.5101000 5.6561000 O -0.4741000 3.9516000 6.5310000 N -1.4247000 2.2191000 5.5174000 C -0.9894000 1.2428000 6.4824000 H -1.4685000 5.4082000 4.8483000 H -1.3373000 4.0903000 3.6615000 H -2.8192000 4.2726000 4.6276000 H -1.8605000 1.9531000 4.8265000 H -1.3051000 0.2508000 6.1628000 H -1.4302000 1.4693000 7.4521000 H 0.0964000 1.2702000 6.5619000 save structure as file.. Reference: J. Vondrášek, L. Bendová, V. Klusák, P. Hobza; J Am Chem Soc 2005, 127,2615–2630 |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | no | -2.8 |