Table 1 Interaction analysis of 18 IgV domain containing ICR complexes.

From: The CC′ loop of IgV domains of the immune checkpoint receptors, plays a key role in receptor:ligand affinity modulation

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

  1. 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”.
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