Table 4.
Final 22 target proteins docked with NNK.
| S.No | Protein | Ligand | Binding Energy (Kcal/Mol) | Ki | Binding Residues | H-Bond | Distance |
|---|---|---|---|---|---|---|---|
| 1. | CDK7 | NNK | −5.93 | 45.31 μM | Leu18, Val26, Ala39, Lys41, Ile75, Phe91, Asp92, Phe93, Met94, Glu95, Thr96, Asp97, Leu144, Asp155 | CDK7:MET94:N - :NNK:O7 | 2.86224 |
| 2. | CCNA1 (connector) | NNK | −5.60 | 79.09 μM | Cys97, Gly98, Gln99, Gly100, Val164, Asp165, Thr166, Gly167, Thr168, Leu169, Lys170, Leu173, Tyr218 | :GLY98:H - :NNK:O7 :GLY167:H - :NNK:N10 :THR168:H - :ASP165:O :LYS170:H - :NNK:N14 :LYS170:H - :NNK:O15 :NNK:N14 - :THR168:O |
1.83311 1.98057 2.11393 2.36928 1.99807 3.02246 |
| 3. | CDKN1B | NNK | −5.42 | 106.27 μM | His573, Lys574, Pro575, Leu576, Glu581, Trp582, Gln583, Glu584 | CDKN1B:GLN583:N - :NNK:N14 CDKN1B:GLN583:N - :NNK:O15 :NNK:N14 - CDKN1B:GLN583:O |
2.84311 2.79833 2.96186 |
| 4. | CASP8 | NNK | −5.35 | 119.75 μM | Lys2224, Tyr2226, Gln2227, Asp2308, Gly2350, Lys2351, Pro2352, Asp2398, Arg2471, Lys2472 | CASP8:LYS2351:HZ1 - :NNK:N10 CASP8:ARG2471:HH21 - :NNK:N2 CASP8:ARG2471:HH21 - :NNK:N14 CASP8:ARG2471:HH21 - :NNK:O15 CASP8:LYS2472:HZ1 - :NNK:O7 |
1.9527 2.48624 2.19123 2.25672 1.82255 |
| 5. | CHEK2 (connector) | NNK | −5.35 | 120.25 μM | Ser228, Gly229, Ala230, Cys231, Gly232, Val234, Lys249, Leu301, Thr367, Asp368 | CHEK2:CYS231:N - :NNK:N10 CHEK2:GLY232:N - :NNK:N10 CHEK2:LYS249:NZ - :NNK:N14 CHEK2:ASP368:N - :NNK:O15 |
3.11295 3.11412 3.20168 2.86381 |
| 6. | PLK1 | NNK | −5.21 | 152.98 μM | Lys413, Trp414, Val415, Asp416, Leu490, Asn533, Lys540 | PLK1:TRP414:N - :NNK:O7 PLK1:ASP416:N - :NNK:N14 PLK1:ASP416:N - :NNK:O15 PLK1:ASN533:ND2 - :NNK:N10 |
2.97424 2.94596 2.71702 3.10323 |
| 7. | BID (connector) | NNK | −5.13 | 174.27 μM | Leu21, Phe24, Gly25, Gln28, Leu39, Asp40, Leu42, Gly43, Arg86, Ala89, Arg90, Phe173 | :NNK:N14 - BID:GLN28:OE1 BID:PHE24:HA - :NNK:O15 BID:ARG86:HA - :NNK:N10 :NNK:C3 - BID:GLN28:OE1 :NNK:C1 - BID:LEU39:O :NNK:C11 - BID:ARG86:O :NNK:O15 - BID:PHE24 :NNK:N14 - BID:GLN28:OE1 BID:PHE24:HA - :NNK:O15 BID:ARG86:HA - :NNK:N10 :NNK:C3 - BID:GLN28:OE1 :NNK:C1 - BID:LEU39:O :NNK:C11 - BID:ARG86:O :NNK:O15 - BID:PHE24 |
3.29101 2.94776 2.82375 3.41587 3.00214 3.32997 3.70686 3.29101 2.94776 2.82375 3.41587 3.00214 3.32997 3.70686 |
| 8. | HSP90AA1 | NNK | −5.10 | 183.46 μM | Leu48, Asn51, Ser52, Ala55, Asp93, Ile96, Gly97, Met98, Asn106, Phe138, Thr184, Val186 | HSP90AA1:ASN51:ND2 - :NNK:N14 HSP90AA1:ASN51:ND2 - :NNK:O15 HSP90AA1:THR184:OG1 - :NNK:O7 |
3.12471 2.99653 2.69827 |
| 9. | BRCA1 | NNK | −5.08 | 187.68 μM | Val1654, Ser1655, Gly1656, Leu1657, Thr1658, Pro1659, Phe1662, Thr1700, Leu1701, Lys1702 | BRCA1:SER1655:OG - :NNK:N14 BRCA1:GLY1656:N - :NNK:O7 BRCA1:LEU1657:N - :NNK:O7 BRCA1:LEU1701:N - :NNK:O15 BRCA1:LYS1702:N - :NNK:O15 :NNK:N14 - BRCA1:SER1655:OG |
3.19252 2.75464 2.77131 3.00037 2.75018 3.19252 |
| 10. | CDK1 | NNK | −5.00 | 217.06 μM | Lys88, Leu91, Asp92, Ile94, Pro95, Pro96, Glu196, Lys200 | CDK1:LYS200:NZ - :NNK:N14 CDK1:LYS200:NZ - :NNK:O15 :NNK:N14 - CDK1:ILE94:O |
3.0124 2.96559 2.89466 |
| 11. | CDK2 | NNK | −4.90 | 255.02 μM | Val29, Glu81, Phe82, Leu83, His84, Ile135, Asn136, Thr137 | CDK2:PHE82:N - :NNK:N10 CDK2:HIS84:N - :NNK:N14 CDK2:HIS84:N - :NNK:O15 CDK2:HIS84:ND1 - :NNK:N14 :NNK:O15 - CDK2:ILE135:O |
2.88593 2.95506 2.76842 3.18956 2.91961 |
| 12. | CCNB1 | NNK | −4.86 | 274.97 μM | Ile253, Lys256, Tyr257, Glu285, Leu289, Phe294, Gly295, Leu296, Gly297 |
CCNB1:TYR257:N - :NNK:N10 CCNB1:LEU296:N - : NNK:N14 CCNB1:LEU296:N - : NNK:O15 CCNB1:GLY297:N - : NNK:O15 : NNK:N14 - CCNB1:PHE294:O |
3.14377 2.86319 2.81795 2.91169 3.10697 |
| 13. | CHEK1 | NNK | −4.80 | 303.50 μM | Val23, Val37, Ile39, Glu55, Asn59, Leu82, Phe149 | CHEK1:ILE39:N - :NNK:N10 CHEK1:ASN59:ND2 - :NNK:N14 CHEK1:ASN59:ND2 - :NNK:O15 CHEK1:PHE149:N - :NNK:O15 :NNK:N14 - CHEK1:GLU55:OE2 :NNK:O15 - CHEK1:GLU55:OE2 :NNK:O15 - CHEK1:PHE149:N |
2.8265 2.71952 3.02158 3.15867 3.05383 2.67183 3.15867 |
| 14. | RPA2 (connector) | NNK | −4.70 | 358.90 μM | Cys49, Thr50, Ile76, Val77, Asp96, Met97, Tyr125, Phe155, His158, Ile159 | RPA2:VAL77:N - :NNK:O15 :NNK:O15 - RPA2:CYS49:O :NNK:O15 - RPA2:VAL77:O :NNK:O15 - RPA2:HIS158:NE2 |
3.09031 3.06724 3.18087 2.98064 |
| 15. | ATM | NNK | −4.48 | 523.49 μM | Thr2059, Ala2062, Gly2063, Ile2065, Gln2066, Gln2069, Leu2077, Tyr2080, Leu2081, Leu2084, Glu2094, Leu2095, Leu2098 | ATM:GLN2066:N - :NNK:O7 | 3.06063 |
| 16. | CDK4 | NNK | −4.35 | 650.98 μM | Val44, Leu54, Pro55, Thr58, Val59, Val62, Ala63, Arg66, Val82, Ile92, Val94 | CDK4:PRO55:CD - :NNK:O15 CDK4:VAL59:CA - :NNK:O7 |
2.9883 2.92285 |
| 17. | TFDP1 | NNK | −4.20 | 833.96 μM | Val264, Phe285, Asn286, Phe287, Phe291 | TFDP1:PHE287:N - :NNK:O15 :NNK:O15 - TFDP1:PHE287:O |
2.78538 3.08744 |
| 18. | TP53 | NNK | −4.14 | 927.72 μM | Gln136, Leu137, Ala138, His179, Cys182, Asp184, Asn239, Cys275, Ala276 | TP53:LEU137:N - :NNK:O15 TP53:ASN239:ND2 - :NNK:N14 TP53:ASN239:ND2 - :NNK:O15 :NNK:O15 - TP53:CYS275:O |
2.93164 3.07617 2.87469 2.82627 |
| 19. | RB1 | NNK | −4.02 | 1.14 mM | Val434, Gly435, Gln436, Cys438, Asn505, Leu506, Asp507, Ser508, Gly509, Thr510 | RB1:GLN436:HN - :NNK:O15 RB1:SER508:HN - :NNK:O7 RB1:GLY509:HN - :NNK:O7 |
1.93726 2.36625 1.90514 |
| 20. | RPA1 (connector) | NNK | −3.67 | 2.03 mM | Val375, Asn402, Pro403, Ala408, Tyr409, Arg412, Gly413 | RPA1:ARG412:NH1 - :NNK:N14 :NNK:O15 - RPA1:ALA408:O |
3.06161 2.78707 |