Table 2.
Residues in contact with the ligand FMN1200 in the wild-type (2HPV)
| Residue* | Dist. (Å)† | Surf. (Å2)‡ | Specific contacts§ | ||||
|---|---|---|---|---|---|---|---|
|
| |||||||
| HB | Arom | Phob | DC | ||||
| 10A | His* | 2.8 | 26.0 | + | − | − | − |
| 16A | Glu | 4.1 | 4.7 | + | − | − | − |
| 17A | Ser* | 2.6 | 27.7 | + | − | − | − |
| 18A | Arg* | 2.8 | 54.5 | + | − | − | + |
| 19A | Ser* | 2.7 | 26.0 | + | − | − | − |
| 103A | Pro* | 3.7 | 12.5 | − | − | − | + |
| 104A | Met | 2.8 | 39.1 | + | − | + | + |
| 105A | Trp* | 3.4 | 41.6 | + | + | + | + |
| 106A | Asn* | 2.8 | 36.7 | + | − | − | + |
| 107A | Leu* | 2.9 | 36.3 | + | − | + | + |
| 148A | Ser* | 2.7 | 42.8 | + | − | − | − |
| 149A | Asn* | 3.7 | 6.6 | + | − | − | − |
| 150A | Gly* | 3.1 | 26.3 | + | − | − | − |
| 151A | Gly* | 3.0 | 25.8 | + | − | − | − |
| 153A | Tyr* | 3.1 | 31.0 | + | − | − | − |
| 184A | Asp* | 2.7 | 35.2 | + | − | − | − |
| 185A | His* | 5.7 | 0.7 | − | − | − | − |
| 54B | Ile* | 3.5 | 31.9 | − | − | + | − |
| 59B | Leu* | 4.6 | 14.4 | − | − | + | − |
| 62B | Trp* | 5.0 | 11.4 | − | − | + | − |
| 121B | Asn* | 5.6 | 1.6 | + | − | − | + |
| 129B | Tyr* | 5.5 | 11.0 | + | − | − | − |
*
Indicates the residues contacting the ligand by their side-chain (including CA atoms).
†
Dist. indicates the closest distance between atoms of FMN and the residue.
‡
Surf. indicates the contact surface area between FMN and the residue.
§
HB, hydrophilic–hydrophilic contact (hydrogen bond); Arom, aromatic–aromatic contact; Phob, hydrophobic–hydrophobic contact; DC, hydrophobic–hydrophilic contact (destabilizing contact).