Table 2.
Potential ligand-protein molecular docking interactions of Cosmosioside (1) with identified proteins.
| Enzymatic protein | Cluster number | Cluster element | BE (KCal/mol) | HB | HBL atoms | HBR atoms | Binding interactions | BL (A°) | BA (°) | H.B. type |
|---|---|---|---|---|---|---|---|---|---|---|
| 3NM8 (chain A) - oxidoreductase - tyrosinase | 0 | 7 | -8.2618 | 3 | 2 | 3 | Ligand[O(4)-H(10)]-------ASP55(OCOH) | 2.0704 | 54.6126## | Acceptor |
| Ligand[O(4)-H(10)]-----ASP55[O(H)CO] | 2.2912 | Acceptor | ||||||||
| Ligand[C(2)-O(1)]-----------ARG209(HN) | 2.8998 | — | Donor | |||||||
|
| ||||||||||
| 1DNU (chain A) - oxidoreductase - myeloperoxidase-thiocyanate complex | 30 | 7 | -7.9463 | 2 | 2 | 2 | Ligand[O(7)-H(13)]-----------ASP172(OC) | 2.4855 | — | Acceptor |
| Ligand[O(8)-H(18)]----------TYR316(OH) | 2.2322 | — | Acceptor | |||||||
|
| ||||||||||
| 5FGK (chain A) - transferase - CDK8 associated CycC | 0 | 0 | -9.1645 | 3 | 3 | 3 | Ligand[O(4)-H(10)]------ASP103(OCOH) | 1.9270 | — | Acceptor |
| Ligand[O(6)-H(12)]------------VAL27(OC) | 2.4636 | — | Acceptor | |||||||
| Ligand[O(8)-H(18)]-------GLU66(OCOH) | 2.0588 | — | Acceptor | |||||||
|
| ||||||||||
| 1AB4 (chain A) - topoisomerase -59KDA fragment of gyrase A | 0 | 0 | -8.2294 | 4 | 4 | 4 | Ligand[O(4)-H(10)]-------ASP87(OCOH) | 2.5627 | — | Acceptor |
| Ligand[O(7)-H(13)]-----GLN94(OCNH2) | 2.2952 | — | Acceptor | |||||||
| Ligand[O(8)-H(18)]------------PHE96(OC) | 1.9022 | — | Acceptor | |||||||
| Ligand[H(18)-O(8)]----------GLN267(HN) | 2.1500 | — | Donor | |||||||
|
| ||||||||||
| 4GBD (chain A) - Lyase - adenosine deaminase | 8 | 1 | -7.7955 | 3 | 3 | 3 | Ligand[O(4)-H(10)]-------ASP36(OCOH) | 2.1348 | — | Acceptor |
| Ligand[H(13)-O(7)]---------ARG411(HN) | 2.0486 | — | Donor | |||||||
| Ligand[C(2)-O(1)]-----------ARG149(HN) | 2.5263 | — | Donor | |||||||
|
| ||||||||||
| 5FI2 (chain C) - hydrolase inhibitor - GAC in complex UPGL 00009 inhibitor | 0 | 0 | -8.8921 | 7 | 6 | 7 | Ligand[O(8)-H(18)]------ASP446(OCOH) | 1.8467 | — | Acceptor |
| Ligand[O(4)-H(10)]----------TYR248(OH) | 2.1513 | — | Acceptor | |||||||
| Ligand[O(6)-H(12)]----------GLU380(OH) | 1.7125 | — | Acceptor | |||||||
| Ligand[H(18)-O(8)]------ASN318(HNOC) | 2.2940 | — | Donor | |||||||
| Ligand[C(9)-O(3)-C(13)]-ASN334(HNOC) | 2.6215 | — | Donor | |||||||
| Ligand[H(11)-O(5)]----------ASN387(HN) | 2.1575 | 106.6382@ | Donor | |||||||
| Ligand[H(11)-O(5)]----------TYR413(HO) | 2.4479 | Donor | ||||||||
|
| ||||||||||
| 1D5R (chain A) - hydrolase - PTEN tumor suppressor | 0 | 0 | -8.7975 | 4 | 4 | 3 | Ligand[O(4)-H(10)]------ASP324(OCOH) | 2.2363 | 102.4531$ | Acceptor |
| Ligand[O(6)-H(12)]------ASP324(OCOH) | 2.1290 | Acceptor | ||||||||
| Ligand[H(13)-O(7)]----------ARG172(HN) | 2.2084 | — | Donor | |||||||
| Ligand[H(19)-O(9)]----------ARG173(HN) | 2.1463 | — | Donor | |||||||
|
| ||||||||||
| 5TIJ (chain B) - lyase - human enolase 2 | 5 | 7 | -7.9044 | 4 | 3 | 3 | Ligand[O(8)-H(18)]------ASP282(OCOH) | 1.7981 | — | Acceptor |
| Ligand[O(7)-H(13)]---GLU219(O(H)OC) | 2.5990 | 56.2469# | Acceptor | |||||||
| Ligand[O(7)-H(13)]-----GLU219(OCOH) | 1.9638 | Acceptor | ||||||||
| 69.7145∗ | ||||||||||
| Ligand[O(6)-H(12)]-----GLU219(OCOH) | 1.7856 | Acceptor | ||||||||
$Ligand H(10)-ASP324(OCOH)-Ligand H(12); ∗Ligand H(13)-GLU219(HOCO)- Ligand H(12); ##ASP55[OC(H)O]-Ligand H(10)-ASP55(OCOH); HBL atoms: number of hydrogen bond ligand atoms; #GLU219(HOCO)-Ligand H(13)-GLU219(O(H)OC); @ASN387(NH)-Ligand O(5)-TYR413(HO); HB: number of hydrogen bonds; HBR Atoms: number of hydrogen bond receptor atoms; BE: binding energy; BL: bond length; BA: bond angle.