Table 1.
N-Terminal Domain of 6 Aryl CoA Ligases and the AuaE Homology Model Aligned to the N-Terminal Domain of AuaEII for a Comparison of the Aryl Binding Region in Order to Gain Insight into Substrate Specificity of These Aryl:CoA Ligasesa
| enzyme | PDB ID | compound present crystal structure | RMSD (Å) compared to AuaEII | % identity to AuaEII | aryl binding region | 2-amino binding region | |||
|---|---|---|---|---|---|---|---|---|---|
| AuaEII (anthranilate:CoA ligase) | 4WV3 | anthraniloyl-AMP | 100.00 | H324 | I325 | A293 | F222 | T221 | |
| AuaE (acyltransferase) | 0.785 | 28.40 | H320 | I321 | A289 | Y218 | G217 | ||
| benzoate:CoA ligase (B. xenovorans) | 2V7B | benzoate | 0.773 | 40.00 | H339 | I340 | A308 | Y238 | A237 |
| benzoate:CoA ligase (R. palustris) | 4EAT | benzoate | 0.795 | 40.82 | H333 | I334 | A302 | Y228 | A227 |
| 4-chlorobenzoate:CoA ligase | 3CW8 | 4-chlorobenzoyl-AMP | 1.862 | 21.21 | M310 | N311 | A280 | V209 | V208 |
| 4-coumarate:CoA ligase | 3NI2 | 4-coumaroyl-AMP | 1.542 | 24.51 | P337 | V338 | G305 | Y236 | I235 |
| PaaK1 (phenylacetate:CoA ligase) | 2Y4N | phenylacetyl-AMP | 2.332 | 18.08 | P245 | I236 | G213 | Y136 | T142 |
| PaaK2 (phenylacetate:CoA ligase) | 2Y4O | phenylacetyl-AMP | 2.514 | 18.22 | P249 | I240 | G217 | F140 | T146 |
a
The overall % identity, residues in the aryl binding region, and 2-amino binding region are listed for comparison with AuaEII and AuaE.