TABLE 3.
Water-bridging network involving substrates and protease
| Water site |
WTNC-p1WT
|
AP2VNC-p1V82A
|
||||
|---|---|---|---|---|---|---|
| Substrate atom(s) | Water | Protein atom(s) | Substrate atom(s) | Water | Protein atom(s) | |
| W1 | Ala P2 O | Wat25 | Ile50 N | ValP2 O | Wat33 | Ile50 N |
| Phe P1′ O | Ile50′ N | PheP1′ O | Ile50′ N | |||
| W2 | Disordered | AsnP1 ND2 | Wat93 | Arg8′ NE | ||
| Wat27 | ||||||
| W3 | Disordered | GlnP3 Oa | Wat27 | Gly27 O | ||
| Asp29 OD1 | ||||||
| Arg8′ NE | ||||||
| Wat93, Wat4 | ||||||
| W4 | Wat6 | Thr26 O | Wat4 | Thr26 O | ||
| Asp29 OD1 | Asp29 OD1 | |||||
| Arg87 NE | Arg87 NE | |||||
| Wat27 | ||||||
| W5 | LeuP2′ O | Wat9 | Gly27′ O | LeuP2′ O | Wat55 | Gly27′ O |
| Asp29′ OD1 | Asp29′ OD1 | |||||
| Wat1 | Arg8 NE | |||||
| Wat9 | ||||||
| W6 | Wat1 | Thr26′ O | Wat9 | Thr26′ O | ||
| Arg87′ NE | Asp29′ OD1 | |||||
| Wat9 | Arg87′ NE | |||||
| Wat55 | ||||||
| W7 | LysP4′ Oa | Wat112 | Gly48′ N | |||
| W8 | IleP5′ Na | Wat50 | Asp30′ OD1 and OD2 | |||
a
These residues are currently modeled as alanines due to lack of electron density.