PMID: 25270578

Brewer FK, Follit CA, Vogel PD, Wise JG
In silico screening for inhibitors of p-glycoprotein that target the nucleotide binding domains.
Mol Pharmacol. 2014 Dec;86(6):716-26. doi: 10.1124/mol.114.095414. Epub 2014 Sep 30., [PubMed]
Sentences
No. Mutations Sentence Comment
289 ABCB1 p.Tyr401Leu
X
ABCB1 p.Tyr401Leu 25270578:289:414
status: NEW
view ABCB1 p.Tyr401Leu details
ABCB1 p.Val801Ser
X
ABCB1 p.Val801Ser 25270578:289:750
status: NEW
view ABCB1 p.Val801Ser details
ABCB1 p.Asn428Ala
X
ABCB1 p.Asn428Ala 25270578:289:510
status: NEW
view ABCB1 p.Asn428Ala details
ABCB4 p.Pro1162Thr
X
ABCB4 p.Pro1162Thr 25270578:289:1201
status: NEW
view ABCB4 p.Pro1162Thr details
ABCB1 p.Leu443Val
X
ABCB1 p.Leu443Val 25270578:289:798
status: NEW
view ABCB1 p.Leu443Val details
ABCB1 p.Asp521Pro
X
ABCB1 p.Asp521Pro 25270578:289:462
status: NEW
view ABCB1 p.Asp521Pro details
ABCB1 p.Gly430Gln
X
ABCB1 p.Gly430Gln 25270578:289:574
status: NEW
view ABCB1 p.Gly430Gln details
ABCB1 p.Ile160Thr
X
ABCB1 p.Ile160Thr 25270578:289:286
status: NEW
view ABCB1 p.Ile160Thr details
ABCB1 p.Gly525Ser
X
ABCB1 p.Gly525Ser 25270578:289:590
status: NEW
view ABCB1 p.Gly525Ser details
ABCB1 p.Asn1043Glu
X
ABCB1 p.Asn1043Glu 25270578:289:942
status: NEW
view ABCB1 p.Asn1043Glu details
ABCB1 p.Val1052Ile
X
ABCB1 p.Val1052Ile 25270578:289:1075
status: NEW
view ABCB1 p.Val1052Ile details
ABCB1 p.Val524Asn
X
ABCB1 p.Val524Asn 25270578:289:558
status: NEW
view ABCB1 p.Val524Asn details
ABCB1 p.His518Tyr
X
ABCB1 p.His518Tyr 25270578:289:430
status: NEW
view ABCB1 p.His518Tyr details
ABCB1 p.Tyr1087Pro
X
ABCB1 p.Tyr1087Pro 25270578:289:1219
status: NEW
view ABCB1 p.Tyr1087Pro details
ABCB1 p.Ser1077Phe
X
ABCB1 p.Ser1077Phe 25270578:289:1111
status: NEW
view ABCB1 p.Ser1077Phe details
ABCB1 p.Gln530Gly
X
ABCB1 p.Gln530Gly 25270578:289:686
status: NEW
view ABCB1 p.Gln530Gly details
ABCB1 p.Tyr444Arg
X
ABCB1 p.Tyr444Arg 25270578:289:830
status: NEW
view ABCB1 p.Tyr444Arg details
ABCB1 p.Arg905Ala
X
ABCB1 p.Arg905Ala 25270578:289:1025
status: NEW
view ABCB1 p.Arg905Ala details
ABCB4 p.Gln1118Asn
X
ABCB4 p.Gln1118Asn 25270578:289:1255
status: NEW
view ABCB4 p.Gln1118Asn details
ABCB1 p.Phe399Leu
X
ABCB1 p.Phe399Leu 25270578:289:382
status: NEW
view ABCB1 p.Phe399Leu details
ABCB1 p.Leu516Asp
X
ABCB1 p.Leu516Asp 25270578:289:366
status: NEW
view ABCB1 p.Leu516Asp details
ABCB4 p.Gly432Leu
X
ABCB4 p.Gly432Leu 25270578:289:638
status: NEW
view ABCB4 p.Gly432Leu details
ABCB1 p.Ser802Thr
X
ABCB1 p.Ser802Thr 25270578:289:782
status: NEW
view ABCB1 p.Ser802Thr details
ABCB1 p.Pro1045His
X
ABCB1 p.Pro1045His 25270578:289:1008
status: NEW
view ABCB1 p.Pro1045His details
ABCB1 p.Gln1081Leu
X
ABCB1 p.Gln1081Leu 25270578:289:1183
status: NEW
view ABCB1 p.Gln1081Leu details
ABCB1 p.Cys431Val
X
ABCB1 p.Cys431Val 25270578:289:606
status: NEW
view ABCB1 p.Cys431Val details
ABCB1 p.Ser429Val
X
ABCB1 p.Ser429Val 25270578:289:542
status: NEW
view ABCB1 p.Ser429Val details
ABCB1 p.Phe804Gln
X
ABCB1 p.Phe804Gln 25270578:289:846
status: NEW
view ABCB1 p.Phe804Gln details
ABCB1 p.Gln438Ile
X
ABCB1 p.Gln438Ile 25270578:289:766
status: NEW
view ABCB1 p.Gln438Ile details
ABCB1 p.Leu531Lys
X
ABCB1 p.Leu531Lys 25270578:289:718
status: NEW
view ABCB1 p.Leu531Lys details
ABCB1 p.Ile409Glu
X
ABCB1 p.Ile409Glu 25270578:289:478
status: NEW
view ABCB1 p.Ile409Glu details
ABCB1 p.Lys1164Val
X
ABCB1 p.Lys1164Val 25270578:289:1291
status: NEW
view ABCB1 p.Lys1164Val details
ABCB4 p.Gln1280Thr
X
ABCB4 p.Gln1280Thr 25270578:289:1309
status: NEW
view ABCB4 p.Gln1280Thr details
ABCB4 p.Ile585Val
X
ABCB4 p.Ile585Val 25270578:289:926
status: NEW
view ABCB4 p.Ile585Val details
ABCB1 p.Arg262Ile
X
ABCB1 p.Arg262Ile 25270578:289:302
status: NEW
view ABCB1 p.Arg262Ile details
ABCB1 p.Asn809Gln
X
ABCB1 p.Asn809Gln 25270578:289:910
status: NEW
view ABCB1 p.Asn809Gln details
ABCB1 p.Thr522Ile
X
ABCB1 p.Thr522Ile 25270578:289:494
status: NEW
view ABCB1 p.Thr522Ile details
ABCB1 p.Phe601Asn
X
ABCB1 p.Phe601Asn 25270578:289:992
status: NEW
view ABCB1 p.Phe601Asn details
ABCB1 p.Tyr1044Ile
X
ABCB1 p.Tyr1044Ile 25270578:289:975
status: NEW
view ABCB1 p.Tyr1044Ile details
ABCB1 p.Glu556Thr
X
ABCB1 p.Glu556Thr 25270578:289:894
status: NEW
view ABCB1 p.Glu556Thr details
ABCB1 p.Ile1158Gln
X
ABCB1 p.Ile1158Gln 25270578:289:1129
status: NEW
view ABCB1 p.Ile1158Gln details
ABCB1 p.Pro517Phe
X
ABCB1 p.Pro517Phe 25270578:289:398
status: NEW
view ABCB1 p.Pro517Phe details
ABCB1 p.Thr1078Ile
X
ABCB1 p.Thr1078Ile 25270578:289:1147
status: NEW
view ABCB1 p.Thr1078Ile details
ABCB1 p.Leu1161Gly
X
ABCB1 p.Leu1161Gly 25270578:289:1165
status: NEW
view ABCB1 p.Leu1161Gly details
ABCB1 p.Trp803Thr
X
ABCB1 p.Trp803Thr 25270578:289:814
status: NEW
view ABCB1 p.Trp803Thr details
ABCB1 p.Lys433Asp
X
ABCB1 p.Lys433Asp 25270578:289:670
status: NEW
view ABCB1 p.Lys433Asp details
ABCB1 p.Gln475Ser
X
ABCB1 p.Gln475Ser 25270578:289:862
status: NEW
view ABCB1 p.Gln475Ser details
ABCB1 p.Phe1157Val
X
ABCB1 p.Phe1157Val 25270578:289:1093
status: NEW
view ABCB1 p.Phe1157Val details
ABCB1 p.Thr1167Arg
X
ABCB1 p.Thr1167Arg 25270578:289:1273
status: NEW
view ABCB1 p.Thr1167Arg details
ABCB1 p.Ser434Arg
X
ABCB1 p.Ser434Arg 25270578:289:702
status: NEW
view ABCB1 p.Ser434Arg details
ABCB4 p.Asp805Tyr
X
ABCB4 p.Asp805Tyr 25270578:289:878
status: NEW
view ABCB4 p.Asp805Tyr details
TABLE 2 Identification of protein residues in P-gp that were within 5.0 &#c5; 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 &#c5; 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 Other groups have shown that flavonoids are strong modulators of P-gp activity and that they interact with the NBDs of the enzyme (Di Pietro et al., 2002). Login to comment