Table 1 Interactions of SARS-CoV-2 3CLpro C145S with both bound hNEMO226–234 and bound C-terminal tail in the crystal structure
From: Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro
3CLpro | hNEMO | C-terminus | |||
|---|---|---|---|---|---|
Subsite/ Substrate | Residue | Interaction | Residue | Interaction | Residue |
(moiety) | (distance) | (moiety) | (distance) | (moiety) | |
S6/P6 | Q192 (main_N–H) | HB (3.0 Å) | S301 (main_C=O) | ||
Q192 (main_C=O) | HB (2.9 Å) | S301 (γOH) | |||
N.A. | N.A. | K226 | |||
S5/P5 | N.A. | N.A. | L227 | N.A. | G302 |
S4/P4 | T190 (main_C=O) | HB (2.9 Å) | A228 (main_N–H) | ||
M165 (side) | HC | V303 (side) | |||
Q189 (side_Nε2) | HB (2.6 Å) | V303 (main_C=O) | |||
S3/P3 | E166 (main_C=O) | HB (3.0 Å) | Q229 (main_N–H) | HB (3.1 Å) | T304 (main_N–H) |
E166 (main_N–H) | HB (2.9 Å) | Q229 (main_C=O) | HB (3.1 Å) | T304 (main_C=O) | |
S2/P2 | Q189 (side_Oε1) | HB (3.2 Å) | L230 (main_N–H) | ||
M49 (side) | HC | L230 (side) | HC | F305 (side) | |
M165 (side) | HC | L230 (side) | HC | F305 (side) | |
Water 109 | HB (2.8 Å) | F305 (main_C=O) | |||
S1/P1 | H164 (main_C=O) | HB (3.2 Å) | Q231 (main_N–H) | ||
S145 (main_N–H) | HB (3.0 Å) | Q231 (main_C=O) | HB (3.0 Å) | Q306 (main_OXT) | |
G143 (main_N–H) | HB (2.8 Å) | Q231 (main_C=O) | HB (2.7 Å) | Q306 (main_OXT) | |
S145 (γOH) | HB (3.0 Å) | Q231 (main_C=O) | HB (2.6 Å) | Q306 (main_C=O) | |
S144 (γOH) | HB (3.0) | Q231 (side_Oε1) | HB (3.2 Å) | Q306 (side_Oε1) | |
H163 (side_Nε2) | HB (2.4 Å) | Q231 (side_Oε1) | HB (2.5) Å) | Q306 (side_Oε2) | |
Water 109 | HB (2.5 Å) | Q306 (main_C=O) | |||
S145 (γOH) | HB (3.1 Å) | Q306 (main_OXT) | |||
E166 (side_Oε1) | HB (2.6 Å) | Q306 (side_Nε1) | |||
S1’/P1’ | L27 (side) | HC | V232 (side) | ||
S2’/P2’ | T26 (main_C=O) | HB (3.0 Å) | A233 (main_N–H) | ||
T26 (main_N–H) | HB (3.2 Å) | A233 (main_C=O) | |||
S3’/P3’ | N.A. | N.A. | Y234 | ||
