KE1sidechains Lys-Glu, charged-charged,From Dataset: SCAI - Representative Amino Acid Side Chain Interactions in Proteins Dataset reference: K. Berka, R. Laskowski, K. E. Riley, P. Hobza, and J. Vondrasek; J Chem Theory Comput 2009, 5 (4), 982-992 Optimization level: DFT TPSS/TZVP (heavy atoms from crystal structure, truncated at Cα atom, hydrogen optimization only, RI (Resolution) Tags: Side Chain Atlas, salt bridge Structure:
33
C -1.372000000 1.314000000 -4.514000000 H -0.928000000 0.389000000 -4.902000000 C -0.717000000 2.551000000 -5.145000000 H -0.914000000 2.564000000 -6.225000000 H -1.180000000 3.453000000 -4.723000000 C 0.804000000 2.631000000 -4.913000000 H 1.314000000 1.865000000 -5.508000000 H 1.161000000 3.615000000 -5.236000000 C 1.196000000 2.436000000 -3.426000000 O 0.871000000 3.327000000 -2.589000000 O 1.823000000 1.389000000 -3.098000000 H -1.228000000 1.321000000 -3.428000000 H -2.450000000 1.288000000 -4.716000000 C -5.043000000 0.170000000 -0.704000000 H -5.876000000 0.874000000 -0.794000000 H -5.311000000 -0.578000000 0.052000000 H -4.933000000 -0.346000000 -1.665000000 C -3.748000000 0.909000000 -0.327000000 H -3.534000000 1.659000000 -1.100000000 H -3.905000000 1.468000000 0.606000000 C -2.526000000 0.012000000 -0.178000000 H -2.652000000 -0.678000000 0.668000000 H -2.416000000 -0.606000000 -1.080000000 C -1.260000000 0.860000000 0.000000000 H -1.187000000 1.587000000 -0.819000000 H -1.319000000 1.430000000 0.938000000 C 0.000000000 0.000000000 0.000000000 H 0.044000000 -0.652000000 0.878000000 H 0.060000000 -0.613000000 -0.903000000 N 1.240000000 0.847000000 0.000000000 H 1.149000000 1.671000000 0.604000000 H 2.074000000 0.322000000 0.279000000 H 1.438000000 1.216000000 -1.012000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba) | yes | aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba | -108.4 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -107.36 | |
| RI-MP2/aug-cc-pVTZ | yes | -107.75 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -105.64 |
| DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -110.9 |
| RI-DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -110.86 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev) | no | The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev | -105.78 |
| DFT TPSS/TZVP | no | -108.27 | |
| OPLS-AA/L (Force-field) | no | Force-field | -106.02 |
| AMBER ff03 (Force-field) | no | Force-field | -103.57 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -96.03 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 7 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -9.99 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.52 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -3.16 |