rational design of diflunisal analogues with reduced affinity for human serum albumin
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Xplor-format restraint file containing NOEs between diflunisal (residue 1001, atoms labeled as in the text)
and HSA-III (residues numbered as in the text).
assign ( residue 1001 and name H3’ ) ( residue 388 and name HD1# ) 5.00 3.20 0.00
assign ( residue 1001 and name H3 ) ( residue 388 and name HD1# ) 5.00 3.20 0.00
assign ( residue 1001 and name H4 ) ( residue 388 and name HD1# ) 4.00 2.20 0.00
assign ( residue 1001 and name H3 ) ( residue 453 and name HD1# ) 5.00 3.20 0.00
assign ( residue 1001 and name H4 ) ( residue 453 and name HD1# ) 4.00 2.20 0.00
assign ( residue 1001 and name H3 ) ( residue 453 and name HD2# ) 5.00 3.20 0.00
assign ( residue 1001 and name H4 ) ( residue 453 and name HD2# ) 6.00 4.20 0.00
assign ( residue 1001 and name H6 ) ( residue 407 and name HD1# ) 5.00 3.20 0.00
assign ( residue 1001 and name H6 ) ( residue 407 and name HD2# ) 6.00 4.20 0.00
assign ( residue 1001 and name H6’ ) ( residue 407 and name HD2# ) 6.00 4.20 0.00
assign ( residue 1001 and name H6 ) ( residue 430 and name HD1# ) 6.00 4.20 0.00
assign ( residue 1001 and name H6’ ) ( residue 430 and name HD1# ) 6.00 4.20 0.00
assign ( residue 1001 and name H6 ) ( residue 430 and name HD2# ) 5.00 3.20 0.00
assign ( residue 1001 and name H6’ ) ( residue 430 and name HD2# ) 6.00 4.20 0.00
assign ( residue 1001 and name H3’ ) ( residue 433 and name HG1# ) 5.00 3.20 0.00
assign ( residue 1001 and name H3’ ) ( residue 433 and name HG2# ) 5.00 3.20 0.00
assign ( residue 1001 and name H5’ ) ( residue 456 and name HG1# ) 6.00 4.20 0.00
assign ( residue 1001 and name H5’ ) ( residue 456 and name HG2# ) 5.00 3.20 0.00
assign ( residue 1001 and name H6’ ) ( residue 456 and name HG2# ) 6.00 4.20 0.00