Table 1 The docking scores of reference and ligand molecules at the allosteric site of PI5P4K2C along with the non-bonding interactions.
Sl. no | IUPAC nomenclature of ligand | 2D plot of protein–ligand interactions | Docking Score | Amino acid residues in non-bonding interactions |
|---|---|---|---|---|
AutoDock/PyRx (kcal/mol) | ||||
1 | DVF 2-(2-isopropylphenyl)-5-methyl-N-(pyridin-2-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine |
| -9.26/-10.4 | Hydrogen bond- Asn165, Asp332, Thr335 Pi Anion- Asp161 Pi Sigma- Ile278 Pi Alkyl- Met162, Pro183 |
2 | 3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol |
| -7.38/-8.0 | Hydrogen bond- Met162, Leu330, Thr335 Pi Sigma-Tyr169 Pi-Pi T shaped-Phe185 Alkyl and Pi Alkyl- Leu166, Leu182, Pro183 |
3 | (3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl)methanol |
| -7.31/-7.8 | Hydrogen bond- Met162, Leu330 Pi-Pi T shaped- Phe185 Pi Alkyl- Leu166, Leu182, Leu273, Ile278 |
4 | 2-(2-isopropylphenyl)-5-methyl-4-(pyridin-2-ylmethoxy)-5H-pyrrolo[3,2-d]pyrimidine |
| -9.07/-9.9 | vdW and Carbon Hydrogen bond- Leu330 Hydrogen bond- Asn165, Thr335 Alkyl Pi Alkyl- Met162, Tyr169, Leu182, Pro183, Phe272 Pi Sigma- Ile278 |
5 | 2-(2-isopropylphenyl)-5-methyl-4-((pyridin-2-ylmethyl)thio)-5H-pyrrolo[3,2-d]pyrimidine |
| -9.18/-8.7 | Pi Donor hydrogen bond- Asn165 Hydrogen bond- Thr335 Pi Anion- Asp161 Alkyl and Pi Alkyl- Met162, Leu166, Tyr169, Leu182, Pro183, Phe272, Ile278 |
6 | 2-(2-methoxyphenyl)-N-((5-methylpyrazin-2-yl)methyl)quinazolin-4-amine |
| -8.48/-9.6 | Carbon Hydrogen bond- Leu330 Hydrogen bond- Asn165, Asp332, Thr335 Pi Sigma- Ile278 Pi-Pi Stacked- Phe185 Pi Sulfur- Met162 Alkyl and Pi Alkyl- Tyr169, Leu182, Pro183, Phe272, Leu273 |
7 | N-(2-(2H-isoindol-1-yl)ethyl)-2-(pyridin-2-yl)quinazolin-4-amine |
| -9.35/-10.0 | Hydrogen bond- Met162, Asn165 Pi Anion- Asp161, Asp332 Pi-Pi Stacked-Tyr169 Pi Alkyl-Leu182 |
8 | N-(2,3-dihydro-1H-inden-2-yl)-2-(6-methylpyridin-3-yl)quinazolin-4-amin |
| -9.75/-10.9 | Hydrogen bond- Met162, Thr335 Pi-Pi Stacked and Pi Pi T Shaped- Tyr169, Phe185 Alkyl and Pi Alkyl- Leu182, Pro183, Ile331 |
9 | N-(2,3-dihydro-1H-inden-2-yl)-2-(5-methylpyridin-3-yl)quinazolin-4-amine |
| -10.0/-11.1 | Hydrogen bond- Met162, Thr335 Pi Pi Stacked- Tyr169 Alkyl and Pi Alkyl- Pro183, Phe185, Leu273, Ile278 |
10 | 2-(2-(pyridin-3-yl)quinazolin-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| -9.11/-10.2 | Hydrogen bond- Asp161, Thr335 vdW and Carbon Hydrogen bond- Asn165, Leu330 Pi Sigma- Met162 Pi Pi T shaped- Phe185 Pi Alkyl- Pro183 Pi Anion- Asp161 |
11 | N4-((1-phenethyl-1H-imidazol-2-yl)methyl)pyrido[2,3-d]pyrimidine-4,7-diamine |
| -8.86/-9.3 | vdW and Carbon Hydrogen bond- Met162 Hydrogen bond- Asn165, Ile331 Pi Pi Stacked- Tyr169 Hydrogen bond- Asn165, Ile331 Pi Alkyl- Leu182, Pro183, Leu273, Ile278 |
12 | 3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline |
| -7.06/-8.0 | Hydrogen bond- Met162, Asp332, Thr335 Pi Sigma- Met162 Pi-Pi T shaped- Phe185 Pi Alkyl- Leu166 |
