TABLE 2.
Hydrogen bond interactions established between the FAD molecules and the protein residues in the free hNQO1 and the complex hNQO1‐NAD+/H.
| # | FAD (atom) | Residue (atom) | Distance (Å) | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Free hNQO1 | hNQO1‐NAD+/H | |||||||||
| Chain A | Chain B | Chain C | Chain D | Chain A | Chain B | Chain C | Chain D | |||
| 1 | O4 | Phe106[N] | 3.3 | 3.2 | 3.5 | 3.5 | 3.3 | 3.2 | 3.4 | 3.2 |
| 2 | O4 | Trp105[N] | 3.0 | 3.0 | 3.2 | 3.1 | 3.0 | 3.1 | 3.1 | 2.9 |
| 3 | N5 | Trp105[N] | 3.0 | 3.0 | 3.3 | 3.0 | 2.9 | 2.9 | 2.9 | 2.8 |
| 4 | N5 | Water[O] | – | 3.3 | – | 3.4 | – | – | – | – |
| 5 | N3 | Try155[OH] | 3.0 | 3.2 | 3.0 | 3.1 | 3.1 | 3.1 | 3.1 | 3.2 |
| 6 | O2 | Try155[OH] | 2.7 | 2.8 | 2.7 | 2.9 | 2.6 | 2.6 | 2.5 | 2.7 |
| 7 | O2 | Gly150[N] | 3.4 | 3.6 | 3.2 | 3.3 | 3.2 | 3.4 | 3.2 | 3.3 |
| 8 | O2 | Gly149[N] | 3.5 | 3.6 | 3.4 | 3.4 | 3.5 | 2.5 | 3.5 | 3.5 |
| 9 | N1 | Gly149[N] | 3.4 | – | 3.3 | 3.5 | 3.4 | 3.4 | 3.3 | 3.4 |
| 10 | O2′ | Gly149[N] | 3.4 | 3.5 | 3.6 | 3.5 | 3.2 | – | 3.6 | 3.4 |
| 11 | O2′ | Leu103[O] | 2.8 | 3.1 | 2.9 | 3.8 | 2.9 | 2.7 | 2.7 | 2.8 |
| 12 | O2′ | Leu103[N] | – | – | 3.6 | – | – | – | 3.6 | 3.6 |
| 13 | O2′ | Thr147[O] | 3.3 | 3.5 | 3.2 | 3.3 | 3.2 | 3.4 | 3.2 | 3.2 |
| 14 | O4′ | Thr147[O] | 2.9 | 3.0 | 3.0 | 3.0 | 2.9 | 3.1 | 3.0 | 2.9 |
| 15 | O4′ | Thr147[OG1] | 2.7 | 2.7 | 2.6 | 2.6 | 2.5 | 2.6 | 2.3 | 2.4 |
| 16 | O5′ | Thr147[OG1] | 3.3 | 3.3 | 3.4 | 3.4 | 3.1 | 3.2 | 3.1 | 3.2 |
| 17 | O5′ | Asn18[ND2] | – | – | – | – | 3.6 | 3.5 | 3.5 | – |
| 18 | O2P | His11[NE2] | 2.7 | 2.5 | 2.8 | 2.6 | 2.8 | 2.6 | 2.7 | 2.8 |
| 19 | O1P | His11[NE2] | – | – | 3.6 | 3.6 | – | – | 3.5 | 3.5 |
| 20 | O1P | Asn18[ND2] | 3.1 | 3.2 | 3.1 | 3.0 | 3.1 | 3.1 | 3.0 | 2.9 |
| 21 | O1P | Asn18[N] | 3.2 | 3.1 | 3.2 | 3.3 | 3.1 | 3.0 | 3.2 | 3.2 |
| 22 | O1P | Phe17[N] | 3.4 | 3.2 | 3.3 | 3.6 | 3.2 | 3.1 | 3.3 | 3.3 |
| 23 | O2A | Gln66[OE1] | – | – | – | 2.7 | – | – | – | 2.4 |
| 24 | O2A | Gln66[NE2] | 3.3 | 2.7 | 2.8 | – | 3.1 | 3.0 | 3.0 | – |
| 25 | O5B | Phe17[N] | 3.6 | 3.6 | – | 3.5 | 3.5 | 3.5 | 3.5 | 3.4 |
| 26 | O2B | Asn64[ND2] | 3.5 | 3.2 | – | 3.5 | – | – | – | – |
| 27 | O2B | Asn64[OD1] | – | – | – | – | – | 3.1 | 3.6 | – |
| 28 | N3A | Arg200[NH2] | – | 3.1 | 3.3 | – | – | 2.8 | – | – |
| 29 | N3A | Arg200[NE] | 3.0 | 2.8 | – | 2.9 | 3.1 | 2.9 | 3.1 | 3.1 |
Note: All of the FAD/protein interactions have been highlighted using the same color code as in Figure 4: Green for the isoalloxazine moiety, blue for the ribitol moiety, yellow for the phosphates moiety, and pink for the ribose and adenine moieties.