Table 3. Interactions between CRIP1b and the CB1 receptor C-terminus 9-merpeptide.
The Chain A represents CRIP1b while chain B represents CB1-R peptide. The distances are represented as Dd-a (between Donor and Acceptor) and Dh-a(between Hydrogen and Acceptor) while angles are represented as A(d-H-N)(between Donor-H-N) and A(a-O=C)(between Acceptor-O=C). The MO stands for Multiple Occupancy. The undefined values are indicated as “-“.
| A. Binding pocket residues of CRIP1b within 4 Angstroms of CB1 R -peptide | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Position | 64 | 68 | 77 | 79 | 82 | 85 | 86 | 124 | 126 |
| Residue | ILE | LEU | GLU | ASP | ARG | TYR | TYR | TYR | CYS |
| B. Hydrophobic Interactions within 5 Angstroms | |||||
|---|---|---|---|---|---|
| Position | Residue | Chain | Position | Residue | Chain |
| 64 | ILE | A | 472 | LEU | B |
| 68 | LEU | A | 469 | ALA | B |
| 85 | TYR | A | 469 | ALA | B |
| 89 | TYR | A | 472 | LEU | B |
| 124 | TYR | A | 469 | ALA | B |
| C. Ionic Interactions within 6 Angstroms | |||||
|---|---|---|---|---|---|
| Position | Residue | Chain | Position | Residue | Chain |
| 82 | ARG | A | 466 | ASP | B |
| D. Protein-Protein Main Chain-Side Chain Hydrogen Bonds | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Donor | Acceptor | Parameters | ||||||||||
| POS | CHAIN | RES | ATOM | POS | CHAIN | RES | ATOM | MO | Dd-a | Dh-a | A(d-N) | A(a-O=C) |
| 77 | A | Glu | OE1 | 465 | B | Thr | O | 1 | 3.35 | 2.70 | 119.29 | 172.19 |
| 77 | A | Glu | OE1 | 465 | B | Thr | O | 2 | 3.35 | 3.43 | 76.62 | 172.19 |
| 82 | A | Arg | NH1 | 465 | B | Thr | O | 1 | 2.50 | 3.13 | 45.15 | 133.79 |
| 82 | A | Arg | NH1 | 465 | B | Thr | O | 2 | 2.50 | 2.33 | 87.44 | 133.79 |
| 82 | A | Arg | NH2 | 465 | B | Thr | O | 1 | 2.82 | 3.58 | 37.22 | 122.79 |
| 82 | A | Arg | NH2 | 465 | B | Thr | O | 2 | 2.82 | 2.65 | 88.58 | 122.79 |
| 85 | A | Tyr | OH | 468 | B | Ser | O | – | 3.05 | — | — | 87.81 |
| 124 | A | Tyr | OH | 469 | B | Ala | O | – | 2.38 | — | — | 135.51 |
| 126 | A | Cys | SG | 469 | B | Ala | O | – | 2.98 | — | — | 147.60 |
| 126 | A | Cys | SG | 470 | B | Glu | O | – | 3.92 | — | — | 101.32 |
| 126 | A | Cys | SG | 472 | B | Leu | O | – | 2.30 | — | — | 125.72 |
| 126 | A | Cys | SG | 472 | B | Leu | OXT | – | 3.51 | — | — | 64.40 |
| 464 | B | Ser | N | 124 | A | Tyr | OH | – | 3.16 | — | 179.42 | — |
| 469 | B | Ala | N | 85 | A | Tyr | OH | – | 3.27 | 3.97 | 39.03 | — |