Table 6.
Binding energy and molecular interactions of Aspergillus niger with twelve ligands.
| Compound ID | Glide Score | Glide E-Model | Hydrogen Bond | Hydrophobic Interaction | Polar Interaction | Pi–Cation Interaction | Pi–Pi Stacking Interaction | Negative Interaction | Positive Interaction | Glycine Interaction |
|---|---|---|---|---|---|---|---|---|---|---|
| Aspergillus niger (PDB: 1UKC) | ||||||||||
| 5a | −6.731 | −64.828 | Asn134, Asn341 | Tyr137, Val209, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 |
Ser133, Asn134, Ser210, Asn341, Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | -- | -- | Gly126, Gly127, Gly128 |
| 5b | −6.828 | −70.326 | Asn134, Asn341 | Tyr137, Val209, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 |
Ser133, Asn134, Ser210, Asn341,Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | -- | -- | Gly126, Gly127, Gly128 |
| 5c | −4.982 | −45.227 | Asn134, Thr441, Thr453 | Tyr137, Val209, Phe342, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 | Ser133, Asn134, Ser210, Asn341, Asn431, His440, Thr441, Thr453, Thr455, Ser457, Ser460 | -- | -- | -- | -- | Gly127, Gly454 |
| 5d | −6.632 | −66.774 | Asn134, Asn341 | Tyr137, Val209, Phe342, Ile436, Pro439, Phe442, Leu444,Pro445, Leu456, Tyr462 | Ser133, Asn134, Ser210, Asn341, Asn431, His440, Thr441, Thr453 | -- | His440 | -- | -- | Gly126, Gly127, Gly128 |
| 5e | −3.751 | −44.902 | -- | Ala211,Trp301, Phe342,Ile436, Pro439,Phe442, Leu444,Pro445 |
Ser133, Asn134, Ser210, Asn341,His440, Thr441 | -- | -- | -- | -- | Gly126, Gly127, Gly128 |
| 5f | −6.895 | −67.799 | Asn134, Asn341 | Tyr137, Val209, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 |
Ser133, Asn134, Ser210, Asn341, Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | -- | -- | Gly126, Gly127, Gly128 |
| 5g | −6.703 | −68.366 | Ser522 | Tyr375, Leu381, Ala393, Val518, Pro519 | Thr336, Ser392, Thr401, Ser522 | Arg423 | -- | Ash334, Ash335, Asp337, Asp397, Asp525 | Arg423, Arg505 | Gly389 |
| 5h | −3.333 | −46.158 | Ser522, Arg423 | Tyr375, Leu381, Phe388, Ala393, Val518, Pro519 | Thr336, Ser340, Ser392, Thr401, Ser522 | Arg423 | -- | Ash334, Ash335, Asp337, Asp525 | Arg423, Arg505 | Gly389 |
| 5i | −4.785 | −45.484 | His440 | Tyr137, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 | Ser133, Asn134, Ser210, Asn341,Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | -- | -- | Gly127, Gly454 |
| 5j | −5.873 | −58.046 | Ser210, Asn341 | Tyr137, Ala211, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 | Ser133, Asn134, Ser210, Asn341,Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | Glh131 | -- | Gly126, Gly127, Gly128 |
| 5k | −6.435 | −64.546 | Asn134, Asn341 | Tyr137, Val209, Trp301, Phe342, Ile436, Pro439, Phe442, Leu444, Pro445, Leu456, Tyr462 |
Ser133, Asn134, Ser210, Asn341,Asn431, His440, Thr441, Thr453, Ser460 | -- | -- | -- | -- | Gly126, Gly127, Gly128 |
| 5l | −3.167 | −46.817 | Ser522 | Tyr375,Leu381,Ala393, Val518, Pro519 | Thr336, Ser392, Ser522 | Arg423 | -- | Ash334, Ash335, Asp337, Asp397, Asp525 | Arg423, Arg505 | Gly389 |