Table 2.

Interactions between D4βc and BION-1 or cytokines

Residue identity Residue type Vdw contactBuried area polar interactions (nm2)Required for binding BION-1 Required for affinity conversion
D4βc 
βc 361  Met  No  0   No  No 
βc 362  Lys  Yes  0.45 Nζ → L94:Oδ  No  No  
βc 363  Met Yes  1.21  Sδ → H57:N  ?  No 
βc 364  Arg  Yes  0.33 Nη → H33:Oη  ?  No 
    O → H33:Oη  
βc 365  Tyr Yes  0.87  Oη → L94:Oδ  No  Yes 
βc 366  Glu  Yes  1.65 Oε → H35:Nζ  Yes  No 
    Oε → H33:N  
βc 367  His Yes  0.99  Nε → L91:O  No  Yes 
βc 368  Ile  No  0.16   No  Yes 
βc 369  Asp  No  0   No  No 
βc 370  His  No  0   No  No 
βc 395  His  No  0.26   ND ND  
βc 416  Thr  Yes  0.29 Oγ → L28:Oη  ND  ND 
βc 418  Arg  Yes  1.01  Nη → H97:O Yes  No  
βc 419  Thr  No  0.15  No  No  
βc 420  Gly  No  0  No  No  
βc 421  Tyr  Yes  0.45  No  Yes  
βc 422  Asn  No  0  No  No  
BION-1 light  chain 
L 28  Tyr Yes  1.62  Oη → βc416:Oγ  
L 29 Gly  No  0.21  
L 30  Asp  No  0.18  
L 32 Phe  Yes  0.39  
L 91  Asn  Yes  0.17 O → βc367:Nε  
L 92  Asn  No  0.14 
L 93  Glu  No  0.13  
L 94  Asp  Yes  0.48 Oδ → βc362:Nζ 
    Oδ → βc365:Oη  
L 96 Trp  Yes  0.31  
BION-1 heavy  chain 
H 32 Tyr  Yes  0.60  
H 33  Tyr  Yes  1.00 Oη → βc364:Oη 
    Oη → βc364:O 
    N → βc366:Oε  
H 35  Lys No  0  Nζ → βc366:Oε  
H 51A  Asn Yes  0.21  
H 53  Asn  No  0.37  
H 55  Gly Yes  0.09  
H 57  Thr  Yes  0.18 Oγ → βc363:Sδ  
H 58  Leu  No 0.52  
H 96  Asp  Yes  0.06  
H 96A  Gly  Yes 0.51  
H 97  Ile  Yes  0.13 O → βc418:Nη  
H 100A  Gly  Yes 0.16 
Residue identity Residue type Vdw contactBuried area polar interactions (nm2)Required for binding BION-1 Required for affinity conversion
D4βc 
βc 361  Met  No  0   No  No 
βc 362  Lys  Yes  0.45 Nζ → L94:Oδ  No  No  
βc 363  Met Yes  1.21  Sδ → H57:N  ?  No 
βc 364  Arg  Yes  0.33 Nη → H33:Oη  ?  No 
    O → H33:Oη  
βc 365  Tyr Yes  0.87  Oη → L94:Oδ  No  Yes 
βc 366  Glu  Yes  1.65 Oε → H35:Nζ  Yes  No 
    Oε → H33:N  
βc 367  His Yes  0.99  Nε → L91:O  No  Yes 
βc 368  Ile  No  0.16   No  Yes 
βc 369  Asp  No  0   No  No 
βc 370  His  No  0   No  No 
βc 395  His  No  0.26   ND ND  
βc 416  Thr  Yes  0.29 Oγ → L28:Oη  ND  ND 
βc 418  Arg  Yes  1.01  Nη → H97:O Yes  No  
βc 419  Thr  No  0.15  No  No  
βc 420  Gly  No  0  No  No  
βc 421  Tyr  Yes  0.45  No  Yes  
βc 422  Asn  No  0  No  No  
BION-1 light  chain 
L 28  Tyr Yes  1.62  Oη → βc416:Oγ  
L 29 Gly  No  0.21  
L 30  Asp  No  0.18  
L 32 Phe  Yes  0.39  
L 91  Asn  Yes  0.17 O → βc367:Nε  
L 92  Asn  No  0.14 
L 93  Glu  No  0.13  
L 94  Asp  Yes  0.48 Oδ → βc362:Nζ 
    Oδ → βc365:Oη  
L 96 Trp  Yes  0.31  
BION-1 heavy  chain 
H 32 Tyr  Yes  0.60  
H 33  Tyr  Yes  1.00 Oη → βc364:Oη 
    Oη → βc364:O 
    N → βc366:Oε  
H 35  Lys No  0  Nζ → βc366:Oε  
H 51A  Asn Yes  0.21  
H 53  Asn  No  0.37  
H 55  Gly Yes  0.09  
H 57  Thr  Yes  0.18 Oγ → βc363:Sδ  
H 58  Leu  No 0.52  
H 96  Asp  Yes  0.06  
H 96A  Gly  Yes 0.51  
H 97  Ile  Yes  0.13 O → βc418:Nη  
H 100A  Gly  Yes 0.16 

vdw contacts are βc with BION-1 or vice versa. The buried area (solvent exposure lost) on formation of the D4βc/BION-1 complex was calculated using dssp.25 The polar interactions include salt bridges and hydrogen bonds and are based on the distance and geometric criteria of Kabsch and Sander.25 The requirement for binding BION-110 and the requirement for affinity conversion8 9 are based on mutations to alanine. ND indicates not determined.

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