Table 4 Summary of moricin peptide docked with selected target proteins using hawkdock server
S. No | Target protein | Protein-peptide docked structure | BFE of complex (kcal/mol) | VDW | ELE | GB | SA | IAA |
|---|---|---|---|---|---|---|---|---|
| Â | Crystal Structure of Notch3 Negative Regulatory Region (PBD ID: 4ZLP) |
| − 72.13 | − 96.16 | − 3214.77 | 3251.9 | − 13.1 | Protein: LeuA:196, LeuA:194, TrpA:111, AspA:331, AspA:262, AspA:244, GluA:119, GlnA:102, HieA:75, AspA:454 Peptide:ArgB:20, IleB:24, LysB:9, ThrB:10, LysB:13, LysB:6, IleB:3, LysB:2, PheB:32, LeuB:35 |
| Â | Human DLL4 C2-EGF3 (PDB ID: 5MVX) |
| − 59.79 | − 92.35 | − 950.43 | 995.32 | − 12.33 | Protein: AspA:247, GluA:226, GluA:248, AspA:256, HieA:265, AsnA:225, ValA:293, TyrA:282, GlyA:199, LeuA:297 Peptide: IleB:5, IleB:24, ValB:31, ArgB:20, ThrB:27, IleB:8, LysB:2, AsnB:23, PheB:34, ProB:4 |
| Â | Crystal structure of TACE (PDB ID: 2FV5) |
| − 51.14 | − 45.87 | − 1397.16 | 1399.41 | − 7.52 | Protein: GlnA:471, AspA:298, GluA:464, AspA:470, GluA:295, GluA:469, AspA:310, AspA:458, AspA:485, ProA:330 Peptide: ArgB:20, PheB:34, LysB:9, IleB:24, LysB:38, LysB:17, LysB:2, IleB:5, PheB:32, LysB:13 |
|  | Human Notch-1, EGF 4–7 (PBD ID: 5FM9) |
| − 48.92 | − 53.35 | − 1267.44 | 1280.09 | − 8.21 | Protein:AspA:119, GluA:115, GluA:116, GluA:154, AspA:134, ProA:122, AspA:120, IleA:118, GlnA:112, TyrA:151 Peptide:ILeB:24, ArgB:20, ValB:31, LysB:13, ThrB:27, PheB:32, LysB:6, LysB:17, AsnB:23, AlaB:28 |
| Â | Human Jagged-1, domains DSL and EGFs1-3 (PBD ID: 2VJ2) |
| − 41.49 | − 97.94 | − 1226.38 | 1294.61 | − 11.78 | Protein: ValA:86, TrpA:102, AspA:108, HieA:87, AspA:110, AspA:168, GluA:148, ValA:236, TyrA:142, IleA:299 Peptide: PheB:32, IleB:24, ArgB:20, LysB:17, LysB:2, IleB:5, LysB:13, IleB:8, IleB:3, ProB:4 |
