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E50-K52(1BRF)

amino acid pair

From 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: crystal structure of the hyperthermophilic rubredo (hydrogens optimized by the DFT (B3lyp/6-31G**), aug-cc-pVDZ to aug-cc-pVTZ Helgaker extrapolation at)

Tags: Complex, JSCH-2005, amino acid pair


Structure:

41

N    16.5430000     2.1330000    -3.4930000
C    17.7210000     1.5380000    -2.9070000
C    18.9630000     2.3200000    -3.3200000
O    19.1200000     2.6600000    -4.5050000
C    17.8330000     0.0730000    -3.3160000
C    18.8340000    -0.7480000    -2.5200000
C    18.7680000    -2.2220000    -2.9400000
C    19.3530000    -3.1630000    -2.0090000
N    19.3340000    -4.6530000    -2.4990000
H    16.7238840     2.2769640    -4.4875270
H    17.6220680     1.5884470    -1.8131660
H    16.8273770    -0.3508520    -3.1980200
H    18.0724060     0.0261210    -4.3876400
H    19.8578860    -0.3786690    -2.6540860
H    18.6032200    -0.6555440    -1.4473330
H    17.7091630    -2.4776660    -3.1143850
H    19.2800860    -2.3126470    -3.9098960
H    20.4300100    -2.9956040    -1.8461020
H    18.8371830    -3.1863480    -1.0428510
H    19.5815200    -5.2864420    -1.7343650
H    18.4412480    -4.9346520    -2.9137880
H    20.0909720    -4.7159530    -3.2104850
H    16.3962630     3.0647430    -3.1066760
H    19.7439360     2.5497890    -2.5716420
N    22.0850000     1.9990000    -4.3290000
C    23.0150000     1.1410000    -5.0230000
C    22.8630000     1.4500000    -6.5350000
O    21.8650000     2.0100000    -6.9770000
C    22.7070000    -0.3520000    -4.8200000
C    23.0270000    -1.0060000    -3.5020000
C    22.6330000    -2.5510000    -3.5550000
O    22.1620000    -2.9550000    -4.6110000
O    22.7900000    -3.1690000    -2.4930000
H    21.2535860     2.1088220    -4.9092320
H    24.0473870     1.3565410    -4.7143870
H    21.6408530    -0.4892780    -5.0437820
H    23.2174350    -0.9275440    -5.6042280
H    24.0957320    -0.9274670    -3.2575550
H    22.4926870    -0.5341730    -2.6673870
H    22.4727740     2.9390660    -4.2592730
H    23.6559770     1.0869750    -7.2249310


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Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-932
Energies:

method counterpoise corrected remark value
CCSD(T)/CBS no -97.14