KE(N)1sidechains Lys-Glu,neutral-neutral, Lys dehydrogenized, Glu hydrogenizedFrom 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 neutralized Structure:
33
C -1.377000000 1.319000000 -4.536000000 C -0.721000000 2.563000000 -5.169000000 C 0.807000000 2.643000000 -4.936000000 C 1.201000000 2.448000000 -3.441000000 O 0.875000000 3.342000000 -2.601000000 O 1.831000000 1.395000000 -3.113000000 H -0.930000000 0.393000000 -4.915000000 H -1.263000000 1.333000000 -3.447000000 H -2.449000000 1.293000000 -4.760000000 H -0.898000000 2.578000000 -6.251000000 H -1.183000000 3.462000000 -4.748000000 H 1.320000000 1.889000000 -5.545000000 H 1.174000000 3.631000000 -5.225000000 H 1.848000000 1.340000000 -2.110000000 C -5.067000000 0.171000000 -0.707000000 H -5.905000000 0.870000000 -0.796000000 H -5.331000000 -0.578000000 0.049000000 H -4.957000000 -0.347000000 -1.667000000 C -3.765000000 0.913000000 -0.329000000 H -3.554000000 1.666000000 -1.100000000 H -3.923000000 1.468000000 0.606000000 C -2.537000000 0.012000000 -0.178000000 H -2.663000000 -0.668000000 0.675000000 H -2.428000000 -0.616000000 -1.074000000 C -1.265000000 0.863000000 0.000000000 H -1.196000000 1.599000000 -0.811000000 H -1.324000000 1.427000000 0.941000000 C 0.000000000 0.000000000 0.000000000 H -0.019000000 -0.674000000 0.869000000 H 0.023000000 -0.625000000 -0.901000000 N 1.245000000 0.851000000 0.000000000 H 1.995000000 0.379000000 0.504000000 H 1.065000000 1.729000000 0.487000000 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 | -10.76 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -10.36 | |
| RI-MP2/aug-cc-pVTZ | yes | -10.65 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -10.5 |
| 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 | -12.6 |
| 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 | -12.51 |
| 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 | -9.87 |
| DFT TPSS/TZVP | no | -9.81 | |
| OPLS-AA/L (Force-field) | no | Force-field | -8.8 |
| AMBER ff03 (Force-field) | no | Force-field | -9.11 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -9.52 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 6 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -1.84 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.2 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -1.09 |