YY1sidechains Tyr-Tyr, aromatic-aromaticFrom 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, Structure:
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C -0.494000000 1.775000000 5.675000000 H -1.052000000 1.071000000 6.288000000 C -0.274000000 1.515000000 4.318000000 C -0.782000000 0.203000000 3.688000000 C 0.281000000 -0.909000000 3.647000000 H -0.125000000 -1.823000000 3.202000000 H 0.632000000 -1.150000000 4.657000000 H 1.150000000 -0.597000000 3.059000000 H -1.129000000 0.411000000 2.671000000 H -1.650000000 -0.147000000 4.259000000 C 0.434000000 2.435000000 3.581000000 H 0.622000000 2.259000000 2.527000000 C 0.932000000 3.624000000 4.169000000 H 1.483000000 4.341000000 3.563000000 C 0.697000000 3.857000000 5.525000000 O 1.186000000 4.970000000 6.166000000 H 1.675000000 5.511000000 5.526000000 C 0.008000000 2.959000000 6.269000000 H -0.161000000 3.156000000 7.324000000 C 1.177000000 0.707000000 0.000000000 H 2.127000000 0.176000000 0.006000000 C 0.000000000 0.000000000 0.000000000 C 0.016000000 -1.505000000 0.045000000 C -0.096000000 -2.199000000 -1.339000000 H -0.079000000 -3.288000000 -1.222000000 H 0.734000000 -1.909000000 -1.992000000 H -1.030000000 -1.922000000 -1.840000000 H -0.814000000 -1.857000000 0.670000000 H 0.939000000 -1.840000000 0.533000000 C -1.215000000 0.731000000 0.000000000 H -2.166000000 0.204000000 0.008000000 C -1.206000000 2.137000000 0.013000000 H -2.153000000 2.677000000 0.029000000 C -0.018000000 2.827000000 0.026000000 O 0.009000000 4.208000000 0.052000000 H -0.906000000 4.530000000 0.099000000 C 1.205000000 2.114000000 0.003000000 H 2.143000000 2.660000000 0.008000000 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 | -4.66 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -4.99 | |
| RI-MP2/aug-cc-pVTZ | yes | -5.51 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -4.49 |
| 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 | -4.35 |
| 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 | -4.31 |
| 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 | -3.94 |
| DFT TPSS/TZVP | no | 1.35 | |
| OPLS-AA/L (Force-field) | no | Force-field | -3.84 |
| AMBER ff03 (Force-field) | no | Force-field | -3.62 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -3.86 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 8 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.34 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -7.88 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.79 |