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E50-K30(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    16.7212820     2.3117430    -4.4811700
H    17.6196560     1.5861780    -1.8139000
H    16.8301160    -0.3524740    -3.1925600
H    18.0680070     0.0256920    -4.3887690
H    19.8594170    -0.3742400    -2.6439750
H    18.5969630    -0.6621490    -1.4496480
H    17.7084450    -2.4779120    -3.0890480
H    19.2403900    -2.3150520    -3.9308880
H    20.4115050    -2.9695930    -1.8031740
H    18.8216480    -3.2014790    -1.0530400
H    19.8128510    -5.2643340    -1.8285700
H    18.3561810    -4.9848420    -2.5704980
H    19.7745080    -4.7593700    -3.4194300
H    16.3532090     3.0389540    -3.0687190
H    19.7226150     2.5881040    -2.5569640
N    12.6000000    -5.0240000     2.0610000
C    11.5130000    -5.8290000     1.4890000
C    10.6180000    -6.3920000     2.6030000
O     9.4190000    -6.6580000     2.3390000
C    12.0900000    -6.9480000     0.6110000
C    12.7820000    -6.5860000    -0.5890000
C    14.1040000    -5.8350000    -0.5760000
O    14.8650000    -5.7380000     0.4430000
O    14.3050000    -5.3360000    -1.7500000
H    13.4580130    -5.1416990     1.5073490
H    10.8507030    -5.1988760     0.8779000
H    12.7562360    -7.5390420     1.2635390
H    11.2563790    -7.6260220     0.3570170
H    12.9863810    -7.5060680    -1.1603250
H    12.1291940    -6.0015580    -1.2505190
H    12.8424620    -5.4043440     2.9774680
H    11.0508850    -6.5721810     3.6094020


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Reference: J. Řezáč, K. Berka, D. Hořínek, P. Hobza, J. Vondrášek; Collect Czech Chem Commun 2008, 73 (6-7), 921-933
Energies:

method counterpoise corrected remark value
CCSD(T)/CBS no -60.36