TABLE 3.

Water-bridging network involving substrates and protease

Water siteWTNC-p1WTAP2VNC-p1V82A
Substrate atom(s)WaterProtein atom(s)Substrate atom(s)WaterProtein atom(s)
W1Ala P2 OWat25Ile50 NValP2 OWat33Ile50 N
Phe P1′ OIle50′ NPheP1′ OIle50′ N
W2DisorderedAsnP1 ND2Wat93Arg8′ NE
Wat27
W3DisorderedGlnP3 OaWat27Gly27 O
Asp29 OD1
Arg8′ NE
Wat93, Wat4
W4Wat6Thr26 OWat4Thr26 O
Asp29 OD1Asp29 OD1
Arg87 NEArg87 NE
Wat27
W5LeuP2′ OWat9Gly27′ OLeuP2′ OWat55Gly27′ O
Asp29′ OD1Asp29′ OD1
Wat1Arg8 NE
Wat9
W6Wat1Thr26′ OWat9Thr26′ O
Arg87′ NEAsp29′ OD1
Wat9Arg87′ NE
Wat55
W7LysP4′ OaWat112Gly48′ N
W8IleP5′ NaWat50Asp30′ OD1 and OD2
  • a These residues are currently modeled as alanines due to lack of electron density.