A Computational Approach towards the Understanding of Plasmodium falciparum Multidrug Resistance Protein 1

Table 1

List of amino acids predicted to be localized at the NBDs interface site.

Domains^a	Amino acids interacting at the NBDs dimer site^b,c
NBD I	388: Asp (0.70), 389: Thr (1.27), 390: Arg (0.94), 391: Lys (1.01), 392: Asp (0.69), 414: Glu (1.39), 415: Ser (1.28), 429: Leu (1.18), 462: Gln (0.73), 463: Asp (1.03), 465: Leu (1.08), 467: Phe (1.10), 468: Ser (0.92), 469: Asn (0.26), 555: Leu (0.18), 558: Ser (0.45), 559: Asn (0.49), 561: Ser (0.33), 562: Lys (0.39), 563: Leu (0.89), 564: Ser (0.71), 565: Gly (0.41), 567: Gln (0.08), 588: Glu (0.43), 591: Ser (0.84), 592: Ser (1.49), 593: Leu (1.03), 594: Asp (1.67), 595: Asn (1.77), 596: Lys (1.16), 599: Tyr (0.73), 621: His (0.65), 624: Ser (0.33).
NBD II	1256: Gln (0.03), 1257: Glu (0.43), 1297: Leu (0.96), 1298: Pro (1.35), 1299: Asn (0.93), 1300: Lys (0.05), 1301: Tyr (0.11), 1302: Asp (0.20), 1303: Thr (0.47), 1304: Asn (0.05), 1306: Gly (0.83), 1307: Pro (0.80), 1310: Lys (0.57), 1311: Ser (0.72), 1312: Leu (0.87), 1313: Ser (0.84), 1316: Gln (1.33), 1317: Lys (0.42), 1319: Arg (0.97), 1337: Glu (0.26), 1340: Ser (0.64), 1341: Ser (0.32), 1342: Leu (0.12), 1343: Asp (1.23), 1344: Ser (0.16), 1346: Ser (0.27).

^aNBD: Nucleotide binding domain (I and II).
^bNumber preceding the amino acids indicate sequence position.
^cNumber within brackets indicate interfacial residue scores.