Compound no. | S Kcal/Mol | Amino acid interactions | Interacting groups | Type of interaction | H bond length Å |
---|---|---|---|---|---|
1 | −15.0154 | Val 882 | N-quinoline | H-bond (acceptor) | 2.87 |
2 | −19.6829 | Val 882 | N-quinoline | H-bond (acceptor) | 3.5 |
Lys 802 | CO | H-bond (acceptor) | 2.42 | ||
Lys 890 | Phenyl | Arene-cation | |||
4 | −15.8363 | Val 882 | CO | H-bond (acceptor) | 2.58 |
7 | −15.2630 | Val 882 | CO | H-bond (acceptor) | 2.95 |
Asp 964 | C = NH | H-bond (donor) | 1.48 | ||
Lys 890 | Phenyl | Arene-cation | |||
11 | −14.8730 | Val 882 | CO | H-bond (acceptor) | 3.15 |
Lys 883 | SO2 | H-bond (acceptor) | 2.97 | ||
Ala 885 | NH | H-bond (donor) | 1.74 | ||
Glu 814 | SO2NH | H-bond (donor) | 1.34 | ||
14 | −22.7755 | Val 882 | CO | H-bond (acceptor) | 2.86 |
Lys 883 | SO2 | H-bond (acceptor) | 2.80 | ||
Lys 883 | N-pyrimidine | H-bond (acceptor) | 3.00 | ||
Lys 890 | Phenyl | Arene-cation | |||
17 | −27.1666 | Val 882 | N-pyrimidine | H-bond (acceptor) | 3.20 |
Asp 964 | NH | H-bond (donor) | 2.48 | ||
Ser 806 | CO | H-bond (acceptor) | 3.38 | ||
His 948 | CN | H-bond (acceptor) | 2.70 |