Table 1.
Interaction analysis of 18 IgV domain containing ICR complexes.
| Complex | PDB ID | Monomer | Length of CC′ loop | H-Bond interactions of CC′ loop | BSA of interacting residues of CC′ loop (Å2) | Interface BSA of monomer (Å2) | % BSA contribution of CC′ loop | % BSA contribution of FG loop | Post-interaction movt. of CC′ loop# | Post-interaction movt. of FG loop |
|---|---|---|---|---|---|---|---|---|---|---|
| TIGIT dimer | 3RQ3 | TIGIT (A) | 4 | 0 | 0 | 659.7 | 0 | 10.06 | No | No |
| TIGIT (B) | 2 | 0 | 0 | 670.3 | 0 | 10.28 | ||||
| Nectin-2 dimer | 4HZA | Nectin-2 (A) | 9 | 0 | 34.23 | 914.9 | 3.74 | 8.70 | No | No |
| Nectin-2 (B) | 9 | 0 | 30.33 | 928.4 | 3.32 | 8.27 | ||||
| TIGIT:Nectin-2 | 5V52 | TIGIT | 2 | 0 | 0 | 794.6 | 0.00 | 9.48 | No | No |
| Nectin-2 | 9 | 0 | 21.14 | 785.5 | 2.66 | 7.53 | Yes, 3.28 Å Cα N78 | |||
| TIGIT:PVR | 3UDW | TIGIT | 2 | 0 | 0 | 799.3 | 0.00 | 7.21 | No | No |
| PVR | 7 | 3 | 123.4 | 816.6 | 15.44* | 8.28 | Yes, 3.59 Å Cα E71 | |||
| NTB-A dimer | 2IF7 | NTB-A (A) | 2 | 1 | 62.33 | 751.6 | 8.29* | 6.72 | ND | ND |
| NTB-A (B) | 2 | 2 | 59.06 | 750.3 | 7.87* | 5.30 | ||||
| CD84 dimer | 2PKD | CD84 1 | 3 | 0 | 38.36 | 738.8 | 5.19 | 8.68 | ND | ND |
| CD84 2 | 3 | 0 | 38.31 | 736.6 | 5.20 | 8.36 | ||||
| CD2:CD58 | 1QA9 | CD2 | 7 | 2 H, 2SB | 169.96 | 698.3 | 24.34* | 22.82 | No | No |
| CD58 | 2 | 1 H, 2SB | 76.56 | 657.5 | 11.64 | 15.94 | No | No | ||
| 2B4:CD48 | 2PTT | 2B4 | 6 | 2 H, 1SB | 139.79 | 735.5 | 19.01 | 21.35 | Yes, 4.2 Å Cα H42 | No |
| CD48 | 5 | 5 | 206.72 | 714.9 | 28.92 | 30.46 | Disordered to ordered | No | ||
| CRTAM dimer | 3RBG | CRTAM (A) | 5 | 0 | 82.97 | 729.2 | 11.38* | 8.82 | ND | ND |
| CRTAM (B) | 5 | 0 | 82.34 | 713.8 | 11.54* | 10.77 | ||||
| CRTAM-Necl-2 | 4H5S | CRTAM | 5 | 2 | 136.88 | 771.2 | 17.75* | 6.57 | No | No |
| Necl-2 | 5 | 1 | 100.1 | 745.8 | 13.42 | 29.30 | ND | ND | ||
| B71:CTLA-4 | 1I8L | B71 | 2 | 1 | 78.87 | 590.5 | 13.36 | 13.94 | No, but K36 stabilizes | No |
| CTLA-4 | 6 | 0 | 0 | 644.5 | 0.00 | 44.00 | No | |||
| B72:CTLA-4 | 1I85 | B72 | 5 | 1 | 61.5 | 566.9 | 10.85 | 44.62 | No | Yes, 3.40 Å Cα T93 |
| CTLA-4 | 10 | 0 | 0 | 666.2 | 0.00 | 79.38 | No | No | ||
| hPD-1:hPD-L1 | 4ZQK | hPD-1 | 5 | 4 | 121.08 | 795.5 | 15.22 | 17.41 | Yes, 8.23 Å Cα Q75 | No |
| hPD-L1 | 2 | 0 | 0 | 752.3 | 0.00 | 3.27 | No | No | ||
| mPD-1:mPD-L2 | 3RNK | mPD-1 | 5 | 3 | 133.95 | 980.6 | 13.66 | 31.01 | Yes, 3.2 Å Cα S41 | Yes, 5.62 Å Cα P97 |
| mPD-L2 | 11 | 0 | 71.35 | 966.5 | 7.38 | 9.36 | Yes, 9.5 Å Cα D65 | No | ||
| mPD-1:hPD-L1 | 3SBW | mPD-1 | 5 | 5 | 148.63 | 873.5 | 17.02 | 25.03 | No | No |
| hPD-L1 | 2 | 0 | 0 | 852.1 | 0.00 | 1.36 | Yes, 3.18 Å Cα 61D | Yes, 4.32 Å Cα G119 | ||
| mTIM-3 | 3KAA | mTIM-3 | 11 | 2 | 61.29 | 195 | 31.43 | 57.13 | Yes, 6.6 Å Cζ2 W41 | No |
| CD22 | 5VKM | CD22 | 4 | 0 | 10.44 | 276.8 | 3.77 | 13.81 | No | No |
| BTLA-HVEM | 2AW2 | BTLA | 4 | 1 | 109.53 | 940.4 | 11.65* | 3.48 | ND | ND |
Entries in italics indicate 10% or higher BSA contribution of the CC′ loop to the interaction-interface. Entries with * denote BSA contribution of CC′ loop higher than that of FG loop. Note that the residues that are labelled as loop in PDB header file and which connects the C and C′ strands are considered as CC′ loop. The same was considered for FG loop. #Post-interaction movement of any Cα atoms of CC′ loop and FG loop of more that 3 Å is considered as significant. Movement is abbreviated as “Movt.” and not determinable is abbreviated as “ND”.