TABLE 2

Identification of protein residues in P-gp that were within 5.0 Å of docked inhibitors

Compound	Compound 19 (ATP-binding site)	Compound 29 (Allosteric binding site)	Compound 34 (ADP-binding site)	Compound 45 (ATP-binding site)
Residues within 5.0 Å of docked inhibitors	ILE 160	THR 422	ARG 262	ILE 160
	GLY 161	VAL 423	THR 483	GLY 161
	ASP 164	ALA 424	LEU 516	ASP 164
	PHE 399	LEU 552	PRO 517	PHE 399
	TYR 401	LEU 554	HIS 518	TYR 401
	PRO 402	THR 563	ASP 521	PRO 402
	ILE 409	GLU 566	THR 522	ILE 409
	ASN 428	ALA 567	LEU 523	LEU 410
	SER 429	VAL 569	VAL 524	ASN 428
	GLY 430	GLN 570	GLY 525	SER 429
	CYS 431	VAL 571	GLU 526	GLY 430
	GLY 432	LEU 573	ALA 529	CYS 431
	LYS 433	ASP 574	GLN 530	GLY 432
	SER 434	ARG 577	LEU 531	LYS 433
	THR 435	THR 582	VAL 801	SER 434
	GLN 438	ILE 583	SER 802	THR 435
	LEU 443	VAL 584	TRP 803	THR 436
	TYR 444	ARG 588	PHE 804	GLN 438
	GLN 475	SER 590	ASP 805	TYR 444
	GLU 556	THR 591	ASN 809	GLN 475
	ILE 585	VAL 592	ASN 1043	GLU 556
	HIS 587	ARG 593	TYR 1044	ILE 585
	PHE 601	ASN 594	PRO 1045	HIS 587
	ARG 905	ALA 595	ARG 1047	ARG 905
	ILE 1127	ASP 596	VAL 1052	ILE 1127
	PHE 1157	VAL 1273	SER 1077	PHE 1157
	ILE 1158	GLN 1274	THR 1078	ILE 1158
	LEU 1161	GLY 1276	GLN 1081	LEU 1161
	PRO 1162	THR 1277	TYR 1087	PRO 1162
	ASN 1163	LYS 1278	GLN 1118	ASN 1163
	THR 1167	ARG 1279		LYS 1164
	VAL 1169	GLN 1280		THR 1167
	THR 1174			THR 1174
	GLN 1175			GLN 1175
	LEU 1176			LEU 1176
	SER 1177			SER 1177
	GLY 1178			GLY 1178
	GLY 1179			GLY 1179
	GLN 1180			GLN 1180