Table I.
Comparison of Coupled Pairs Across the PDZ Domains
| Pair | PSD95-PDZ3 | PTP-PDZ2 | PAR6-PDZ | INAD-PDZ5 | GRIP1-PDZ7 |
|---|---|---|---|---|---|
| [1BFE] | [3PDZ] | [1RY4] | [2QKU-A] | [1M5Z] | |
| 1a | Ile316-Leu323 | Leu11-Leu18 | Leu163-Leu172 | x Leu587-Leu595 | x Leu27-Phe36 |
| 2a | Ile316-Ala347 | Leu11-Ala46 | Leu163-Ala206 | Leu587-Pro617 | x Leu27-Gly60 |
| 3 | x Arg318-Leu379 | Lys13-Leu78 | Lys165-Met238 | Lys589-Phe649 | Lys29-Ile91 |
| 4a | x Leu323-Pro346 | Leu18-Ala45 | Leu172-Leu205 | x Leu595-Tyr616 | Phe36-Pro59 |
| 5a | Leu323-Leu349 | Leu18-Ser48 | Leu172-Ser208 | x Leu595-Ile619 | Phe36-Leu62 |
| 6a | x Phe325-Ala347 | Ile20-Ala46 | Phe174-Ala206 | Leu597-Pro617 | Phe38-Gly60 |
| 7 | Phe325-Leu353 | Ile20-Ile52 | Phe174-Leu212 | x Leu597-Leu623 | Phe38-Leu65 |
| 8a | x Ile336-Leu367 | Ile35-Leu66 | Ile195-Val226 | Cys606-Leu637 | Val49-Thr79 |
| 9b | x Ile336-Ala375 | Ile35-Ala74 | Ile195-Val234 | Cys606-Cys645 | x Val49-Val87 |
| 10b | Leu353-Asp357 | x Ile52-Asp56 | Leu212-Asp216 | Leu623-Asp627 | Leu65-Asp69 |
| 11b | Leu353-Ala390 | Ile52-Leu89 | x Leu212-Val249 | Leu623-Val660 | Leu65-Ile102 |
| 12 | Ile359-Leu367 | Val58-Leu66 | x Val218-Val226 | Ile629-Leu637 | Leu71-Thr79 |
| 13b | Val362-Ala375 | Val61-Ala74 | x Val221-Val234 | Phe632-Cys645 | Val74-Val87 |
| 14b | x Val362-Ala378 | Val61-Thr77 | Val221-Met237 | Phe632-Leu648 | Val74-Leu90 |
| 15b | x Val362-Leu379 | Val61-Leu78 | Val221-Met238 | Phe632-Phe649 | Val74-Ile91 |
| 16 | Val362-Val386 | x Val61-Val85 | Val221-Leu245 | Phe632-Val656 | Val74-Leu98 |
| 17b | Leu367-Ala375 | Leu66-Ala74 | x Val226-Val234 | x Leu637-Cys645 | Thr79-Val87 |
This table allows a comparison of the amino acid identities of the same contact in the PDZ fold across different PDZ domains. Each row refers to a pair of positions in the generic PDZ fold. Each column lists the amino acids of the pairs in a specific PDZ protein [PDB code under the title]. From our simulations, we find that certain pairs in a PDZ domain are energetically coupled, marked with an [x]. We can thus compare, for the same pair position in the PDZ fold, the amino acid identities of coupled pairs to noncoupled pairs across the 5 PDZ domains. In the first column, [a] refers to pair-positions that link the body of the protein to α-helix-1, [b] refers to those that link to α-helix-2 and the rest are pair-positions within the body and loops of the PDZ domain.