Ligand | Binding affinity (BA), kcal/mol | Hydrogen bond | Hydrophobic interaction | |
---|---|---|---|---|
Amino acid | Bond length (Ao) | Amino acid | ||
1 | − 6.09 | ASN74 | 1.3454 | PRO134, VAL78, LA167, ALA233 |
2 | − 6.49 | GLN385 | 1.6445 | VAL83, VAL83, LEU76, TRP182 |
3 | − 6.09 | LEU103 TRP182 | 2.3421 3.0328 | ALA233, PRO346, ALA167 |
4 | − 5.89 | ASN74 | 2.7656 | ALA167, LEU164, VAL83 |
5 | − 7.69 | GLN383 | 2.8102 | PHE338, CYS345, VAL83 |
6 | − 5.99 | ALA1 23 | 1.2233 | PHE248, VAL228, CYS143, LEU176 |
7 | − 3.99 | – | – | TRP182, ALA167, VAL78, SER247, CYS145 |
8 | − 7.49 | ALA167 | 2.4332 | CYS221, TRP182, ALA212, PRO165 |
9 | − 7.59 | GLN385 | 1.3443 | ALA143, TRP182, PHE168 |
10 | − 12.29 | THR77 GLN385 | 2.4554 2.4332 | LEU164, VAL78, VAL228, ALA236 |
11 | − 4.09 | – | – | PHE243, ALA167 |
12 | − 6.19 | VAL112 | 1.3452 | ALA203, PHE130, VAL78 |
13 | − 12.69 | – | – | PHE128, VAL78, PRO232, VAL128, SER237 |
14 | − 6.39 | THR87 | 1.4234 | ALA237, TRP123, LEU154, VAL228 |
15 | − 9.439 | THR78 | 1.2433 | ALA167, TRP122, LEU184, VAL228, VAL73 |
16 | − 13.69 | ASP110 PHE109 ALA111 | 2.3503 2.1532 2.6856 | TYR113, PRO112 |
17 | − 8.69 | GLN385 CYS345 | 2.7332 2.4333 | VAL78, ALA233, TRP182, VAL78 |
18 | − 7.69 | GLN385 | 2.5433 | PRO285, PHE168, ALA167, VAL83, PRO285, VAL83 |
19 | − 17.79 | GLN101 TRP103 SER118 ASP122 ASP122 | 2.29648 2.28554 2.43913 2.99768 2.22618 | TRP103 |
20 | − 14.59 | VAL78 ALA233 LEU76 | 2.1322 2.4876 2.4517 | SER237, THR238, PHE168, PRO285, VAL78, ALA167 |
21 | − 8.59 | ASN78 ASP232 | 3.0175 2.2831 | LEU207, VAL228, LEU73, VAL78, PRO245 |
22 | − 6.19 | THR77 | 2.4532 | PHE168, TRP182, TRP182, PHE168, VAL78, ALA167 |
23 | − 8.09 | GLN385 SER237 | 2.1265 2.2453 | PRO285, PHE338, CYS345, VAL78, ALA233 |
24 | − 14.09 | TRP182 | 1.7232 | VAL82, PRO285, VAL78, VAL78, ALA167, PRO285 |
25 | − 7.89 | ASP282 LYS136 GLN385 | 2.1238 2.1433 2.2334 | LEU103, VAL78, TRP182, ALA167, PRO285 |
26 | − 14.79 | GLN105 ALA167 VAL82 | 2.2339 2.2344 2.5753 | LYS173, ALA128, PHE168, TRP182, PHE230, ALA111, PRO112, VAL82, VAL78 |
27 | − 9.19 | ASP78 GLN385 | 3.3648 2.4850 | PRO346, ALA167, PHE168, TRP182, CYS345, ALA233 |
28 | − 10.59 | VAL77 | 2.4322 | TRP182, ALA167, TRP182, PRO285, VAL27, PRO34 |
29 | − 6.79 | ASN74 | 3.4567 | VAL99, PHE280, VAL142 |
30 | − 7.59 | GLN385 LEU103 | 2.17739 2.2281 | VAL78, ALA233, LEU161, PHE168, TRP18 |
31 | − 14.29 | GLN385 CYS170 | 2.0343 2.1732 | PHE215, LEU207, MET66, VAL78, ALA147, PRO94 |
32 | − 7.79 | VAL95 | 2.6433 | LEU217, TYR113, PRO112, VAL78 |
33 | − 6.19 | GLN105 ARG72 | 2.5433 2.1843 | ALA137, VAL122, TRP182, PHE220 |
34 | − 4.09 | THR77 GLN385 ALA167 GLN385 ALA167 | 2.1123 2.6234 2.6012 2.1922 2.6302 | PHE168, VAL78 |
35 | − 8.19 | THR77 ALA167 GLN385 | 2.1423 2.3432 2.134 | GLY232, VAL228, PHE168, TRP182, LYS175, ALA233 |
36 | − 14.59 | PHE164 CYS134 GLY232 | 2.2211 2.211 2.3732 | PHE168, TRP182, PRO169, LYS136, VAL78, ALA167 |
37 | − 9.23 | ARG165 GLN385 ARG386 | 1.99395 2.3433 2.4551 | ALA167, PHE185, VAL228, CYS134, ASN74 |
38 | − 6.89 | THR65 | 1.43511 | CYS170, ALA233, GLN385 |
39 | − 8.29 | GLN385 | 1.322 | ARG165, GLN385, CYS234, VAL167, GLN385 |
40 | − 15.69 | – | – | LEU103, GLY96, PHE205, ARG101, LEU207 |
Isoniazid | − 14.6 | SER279 ALA337 | 2.29943 2.52954, 2.24657 | PHE338, CYS345 |