Table 3 Comparison of Cα-Cα distances in the human ABCB1 model, Cα-Cα distances in the Mus musculus ABCB1 X-ray crystal structure [20] and distances between residues from experimental cross-linking studies on ABCB1.
From: Binding site of ABC transporter homology models confirmed by ABCB1 crystal structure
Region | Residues Human ABCB1 (Mus musculus ABCB1) | Cα-Cα distances (Å) | Exp. Cross-linking (Å) | Ref | |
|---|---|---|---|---|---|
| Â | Â | Human ABCB1 model | Mus musculus ABCB1 (Pdb code: 3G60) | Â | Â |
TMH1/TMH11 | M68/Y950 (M67/Y946) | 12.9 | 9 | Â | [25] |
| Â | M68/Y953 (M67/Y949) | 15.6 | 10 | Â | Â |
| Â | M68/A954 (M67/A950) | 17.3 | 11.2 | Â | Â |
| Â | M69/A954 (M68/A950) | 19 | 11.2 | Â | Â |
| Â | M69/F957 (M68/F953) | 19.5 | 13 | Â | Â |
TMH2/TMH11 | V133/G939 (V129/G935) | 6.2 | 5 | Â | [24] |
| Â | C137/A935 (C133/A931) | 7.4 | 5.1 | Â | Â |
TMH4/TMH10 | S222/I868 (S218/I864) | 34.7 | 30.3 | 9-25 | [34] |
| Â | S222/G872 (S218/G868) | 35 | 30.8 | Â | Â |
TMH4/TMH12 | L227/S993 (L223/S989) | 32.3 | 22.8 | 5.5-15 | [30] |
| Â | V231/S993 (I227/S989) | 31.2 | 20.8 | Â | Â |
| Â | W232/S993 (W228/S989) | 28.9 | 20.1 | Â | Â |
| Â | A233/S993 (A229/S989) | 26 | 16.3 | Â | Â |
| Â | I235/S993 (I231/S989) | 30 | 19.9 | Â | Â |
| Â | L236/S993 (L232/S989) | 26.6 | 18 | Â | Â |
TMH5/TMH8 | N296/G774 (N292/G770) | 6.9 | 8.1 | Â | [23] |
| Â | I299/F770 (M295/F766) | 8.9 | 9.3 | Â | Â |
| Â | I299/G774 (M295/G770) | 11.9 | 10.7 | Â | Â |
| Â | G300/F770 (G296/F766) | 7.2 | 7.7 | Â | Â |
TMH5/TMH10 | I306/I868 (I302/I864) | 33 | 29.9 | 13-25 | [34] |
| Â | I306/G872 (I302/G868) | 34.3 | 29.6 | Â | Â |
TMH5/TMH11 | I306/T945 (I302/T941) | 33.4 | 31.3 | 13-25 | [34] |
TMH5/TMH12 | I306/V982 (I302/V978) | 19 | 19.8 | 13-25 | [34] |
| Â | I306/A985 (I302/A981) | 22.4 | 20.5 | Â | Â |
TMH5/TMH12 | A295/S993 (A291/S989) | 22.7 | 16.3 | 5.5-15 | [30] |
| Â | I299/S993 (M295/S989) | 21.4 | 13.7 | Â | Â |
TMH6/TMH7 | L339/F728 (L335/F724) | 18.8 | 16.3 | 20-25 | [28] |
TMH6/TMH10 | P350/V874 (P346/V870) | 34.1 | 23.2 | 5.5-15 | [30] |
| Â | P350/E875 (P346/E871) | 31.6 | 20.1 | Â | Â |
| Â | P350/M876 (P346/M872) | 28.9 | 18.3 | Â | Â |
TMH6/TMH10 | L339/I868 (L335/I864) | 27 | 23.4 | 13-25 | [34] |
| Â | L339/G872 (L335/G868) | 27.9 | 24 | Â | Â |
| Â | L332/Q856 (L328/Q852) | 31.9 | 24.9 | Â | Â |
TMH6/TMH11 | P350/G939 (P346/G935) | 23.5 | 20.9 | 5.5-15 | [30] |
TMH6/TMH11 | L339/T945 (L335/T941) | 25 | 22.7 | 20-25 | [32] |
TMH6/TMH11 | L339/F942 (L335/F938) | 24.9 | 23.9 | 25 | [34] |
TMH6/TMH12 | L332/L975 (L328/L971) | 10.7 | 12.5 | 5.5-15 | [28] |
TMH6/TMH12 | F343/M986 (F339/M982) | 20.4 | 15.2 | Â | [29] |
| Â | G346/G989 (G342/G985) | 26.4 | 15 | Â | Â |
| Â | P350/S993 (P346/S989) | 31.9 | 15.2 | Â | Â |
TMH6/TMH12 | F343/V982 (F339/V978) | 18.1 | 16 | 10 | [28] |
| Â | L339/V982 (L335/V978) | 17.1 | 15.9 | 16-25 | Â |
TMH6/TMH12 | L339/A985 (L335/A981) | 21.2 | 16.8 | 20-25 | [34] |
| Â | L332/L976 (L328/L972) | 14 | 15.6 | 9-13 | Â |
NBD/TMD | L443/S909 (L439/S905) | 8.6 | 12 | 6-16 | [54] |
| Â | S474/R905 (S470/R905) | 10.1 | 9.6 | Â | Â |
NBD/TMD | A266/F1086 (A262/F1082) | 10 | 9.4 | 5.5-15 | [55] |
WalkerA/Signature | S1072/L531 (S1068/L527) | 62.4 | 20.2 | 5.5-15 | [56] |
| Â | S1072/S532 (S1068/L528) | 59.9 | 18.5 | Â | Â |
| Â | G1073/L531 (G1069/L527) | 65 | 20.6 | Â | Â |
| Â | G1073/L532 (G1069/L528) | 62.6 | 19.3 | Â | Â |
| Â | G1073/L533 (G1069/L529) | 62 | 20.5 | Â | Â |
| Â | C1074/L531 (C1070/L527) | 63.4 | 21.8 | Â | Â |
| Â | G1075/L531 (G1071/L527) | 64.8 | 24.9 | Â | Â |
| Â | S429/L1176 (S425/L1172) | 62.4 | 25.1 | Â | Â |
| Â | G430/L1176 (G426/L1172) | 65 | 25.9 | Â | Â |
| Â | C431/L1176 (C427/L1172) | 63.3 | 28.3 | Â | Â |
| Â | G432/L1176 (G428/L1172) | 64.9 | 31.9 | Â | Â |