Table 3.
Setup | Path | # Times | Residues |
---|---|---|---|
R6 | E1 | 14 | 1F76, 1R85, I148, 3S149, 3Y156, 6L321, 6G322, 6F325, el4A382, 10D475 |
I1 | 15 | 1F76, il1G127, il1A128, 3S149, 3Y156, 6L321, 6G322, 6F325, 8G425, 10E490 | |
I2 | 7 | 1S72, 1F76, 3S149, 3Y156, 6L321,6G322, 6F325, 8S428 | |
R7 | E1 | 44 | 1W84, 3Y156, el4A382, el4T383, el4D384, el4G385, 10F471, 10T472, 10D475 |
R8 | E1 | 34† | 1W84, 1R85, el4D384, el4G385, el4P386, 10D475 |
R9 | E1 | 16 | 1F76, 3I148, 3S149, 3Y156, 6L321, 6F325, el4T383, 8D420, 8G425, 10T472, 10D475 |
I1 | 3 | 1F76, 3S149, 3Y156, 6L321 | |
I2 | 3 | 1F76, 3S149, 3Y156, 6L321, 7N339, 7D344, 7T348, 8G425, | |
I3 | 3 | 1F76, 3S149, 6F325, 8G425 | |
I4 | 4 | 1F76, 3S149, 3Y156, 6F325, 8E436 | |
R10 | E1 | 9 | 1F76, 1R85, 3I148, 3S149, 3Y151, 3Y156, el4T383, 8S421, 9A442, 10D475, 10A478 |
E2 | 12 | 1F76, 1R85, 3I148, 3S149, 3Y156, 6L321, 6F325, el4A382, 10D475 | |
I1 | 8 | 1D68, 1S72, 1F76, 3S149, 3Y156, 5L254, 6L321, 7N352, 8D420, 8G424, 8G425, 8S428 | |
R11 | E1 | 17 | 1F76, 1R85, 3I148, 3S149, 3Y156, 6L321, 6F325 |
I1 | 4 | 1F76, 3S149, 6L321 | |
I2 | 7 | 1F76, il1A128, il1W132, 3S149, 3Y156, 6L321, 6F325, 8G425, 8S428, 8E436 |
In 16/50 DAT:COC RAMD runs, no hydrogen bonding between the protein and cocaine was observed. Note that this list omits binding pocket residues (as described in Indarte et al.:15 A77, D79, V152, F319, S320, V327, S421and A422) for clarity. A complete list can be found in supporting information.