Code | S (energy score) (Kcal/mol) | Rmsd (refine unit) | Interaction with ligand | Types of interactions | Distance (A) | rseq | E_conf |
---|---|---|---|---|---|---|---|
3a | −7.5553 | 1.3950 | Anilide (Th2) with Trp 28 | H-π interaction | 4.17 | 1 | 19.4438 |
3b | −6.6965 | 1.4268 | N-aniline with Leu 39 Aniline (Th5) with Glu 150 | H-donor π-H interaction | 2.89 4.30 | 1 | 14.8238 |
3c | −6.1669 | 1.1349 | O-carboxamide (Th2) with Tyr 45 O-carboxamide (Th2) with Lys 71 aniline (Th4) with Tyr 97 aryl azo (Th5) with Tyr 97 | H-acceptor H-acceptor π-H interaction π-H interaction | 3.08 2.84 3.83 3.85 | 1 | 18.9813 |
5a | −7.6609 | 1.4058 | O-acetyl group with Ser 80 H-acetyl group with His 79 | H-acceptor H-π interaction | 2.95 3.90 | 1 | 26.8327 |
5b | −7.4306 | 1.4020 | O-carboxamide(Th2) with Asn 167 Aniline (Th5) with Val 25 Aryl azo (Th4) with Ser 80 | H-acceptor π-H interaction π-H interaction | 3.32 4.11 4.24 | 1 | 25.9591 |
5c | −6.0538 | 1.1783 | O-acetyl with Lys 215 Aniline (Th5) with Tyr 163 | H-acceptor π-H interaction | 3.02 4.51 | 1 | 27.1141 |
7a | −7.4729 | 1.0919 | N-aniline (Th5) with Leu 39 O-carboxamide (Th4) with Asn 41 Anilide (Th4) with Ala 42 | H-donor H-acceptor π-H interaction | 3.07 3.05 4.65 | 1 | −50.3092 |
7b | −6.2489 | 0.9195 | O-carboxamide (Th2) with Lys 127 O-carboxamide (Th2) with Lys 127 O-carboxamide (Th4) with Tyr 97 Anilide (Th4) with Tyr 97 Aniline (Th5) with Trp 124 | H-acceptor H-acceptor H-acceptor π-H interaction π-H interaction | 3.42 2.88 2.92 4.37 4.43 | 1 | −54.4244 |
7c | −6.5478 | 1.5580 | N-amino (Th3) with Asp 170 Thiophene ring with Ser 80 Thiophene ring with His 79 | H-donor π-H interaction π-π interaction | 3.29 4.95 3.96 | 1 | −47.9835 |
Ampicillin | −6.8228 | 1.2780 | O-cyclic amide with His 197 O-carboxyl group with Lys 161 | H-acceptor H-acceptor | 3.06 2.88 | 1 | 76.1998 |