Table II.
Top Ranking Hot Spots Identified by Computational Solvent Mapping for Four Representative Conformers of PMM/PGM
| Rank for conformer |
||||||
|---|---|---|---|---|---|---|
| Hot spot | Location | 1P5D | 2FKF | 1K35 | 1K2Y | Surrounding residues |
| AS | Active site | 2a | 1 | 3 | 5 | Y17, R20, S108, R247, K285, T306, G307, H308, E325, S327, H329, E375, N377, R421, S423, N424, T425, T426, V430 |
| H1 | Hinge | 5 | 4 | 3a | 4 | D261, R262, T287, R289, P368, D370, E434 |
| H2 | Above hinge | 6 | 4 | 2a | D261, K285, T287, S372, T373, E375, Y417, R432, F433, E434 | |
| D123 | Domain 1-2-3 cleft | 1a | 2 | 1 | 5 | Y91, A94, N95, K100, V120, G123, E124, T125, K312, K313, M315, K316, F337, G338, F339 |
| D14 | Domain 1-4 interface | 5a | F14, R15, A16, K385, N424 | |||
| D13 | Domain 1-3 interface | 5 | 5 | 3a | R15, A16, Y17, D18, H308, S309 | |
| D23 | Domain 2-3 cleft | 3 | 2 | 1a | P217, G218, P220, L223, R247, V248, G249, V250, I257, I258, Y259, P260, L263, M326, S327, G328 | |
| D34 | Domain 3-4 cleft | 3a | G218, Y259, P260, K285, M326, S327, T373, P374, E375, R432 | |||
| D4 | Back of domain 4 | 4a | Y17, K305, T306, L310, F386, I389, L406, D407, G408, R421, A422, N424 | |||
Numbers indicate relative ranking of hot spot (based on number of probes in each consensus site). In some cases, two hot spots have the same number of probes and are given equivalent rank. 1P5D is used as a representative structure for all of the closed PMM/PGM conformers. The top five hot spots for each structure were used to compile this table; see Table III for complete listing.
a
Denotes structure with the highest rank for each hot spot, used for calculating the surrounding residues with CONTACT,33 except for the AS cluster where 1P5D was used to allow comparison with enzyme-substrate contacts.