Table 1. Glide extra-precision (XP) results for the eight lead molecules and fumarate by Schrodinger 9.0.
| Ligand IDsa | Gscoreb | Interacting amino acidsc | Hd | Databasee | ||||
| 3871163 | −6.05 | Asn72 (1.6) | Gly73(1.83) | Pyr25 (2.1) | Tyr22 (1.95) | Arg12(1.95) | 5 | NCI |
| 3830878 | −6.03 | Asn72 (1.93) | Arg54(2.27) | Asn72(1.78) | 2 | FDA | ||
| 10436 | −6.00 | Tyr58 (1.88) | Gly73 (1.69) | Asn72 (1.76) | 3 | Maybridge | ||
| 967474 | −5.42 | Tyr58 (1.8) | Asn72(1.6) | 2 | FDA | |||
| 2036492 | −5.29 | Thr57(1.8) | Tyr58 (2.1) | Lys9(2.1) | 3 | NCI | ||
| 3606295 | −5.11 | Arg54 (2.12) | Thr57 (1.74) | Tyr58 (2.1) | Asn72 (1.67) | Gly73 (1.69) | 5 | FDA |
| 3830875 | −4.97 | Arg54(2.3) | Thr57 (2.29) | Asn72 (2.25) | Asn72 (1.74) | 3 | FDA | |
| 5177572 | −4.96 | Asn72 (1.7) | Tyr58 (2.1) | Arg54 (2.0) | 3 | FDA | ||
| Fumarate | −4.20 | Thr57(1.7) | Lys9(2.34) | Tyr58 (1.60) | Arg54(2.16) | 4 | ||
a
The ids of the lead molecules.
b
Glide extra precision scores (kcal/mol).
c
The residues interacting with the lead molecules. The value in bracket represents the hydrogen bond distance between the atoms of respective residues, in angstrom (A°).
d
H represents the number of hydrogen bond.
e
The ligand belong to the corresponding chemical database.