ABCMdb

PMID: 24632881

O'Mara ML, Mark AE
Structural characterization of two metastable ATP-bound states of P-glycoprotein.
PLoS One. 2014 Mar 14;9(3):e91916. doi: 10.1371/journal.pone.0091916. eCollection 2014., [PubMed]

Sentences

No. Mutations Sentence Comment

140 ABCB10 p.Leu339Cys ABCB10 p.Leu339Cys doi:10.1371/journal.pone.0091916.t001 Table 2. X-linking in the inward-facing ATP-bound state. Cross-linked residues (human P-gp numbering) Distance between Ca`s (nm) MD Simulations Calc. MTS spacer helices TM 1 2 Min Max Average (2690 ns) Ref. 1 & 11 M68C Y950C 0.8 1.2 1.0 +/- 0.1 0.9 a [56] 1 & 11 M68C Y953C 0.9 1.4 1.1 +/- 0.1 0.9 a [56] 1 & 11 M68C A954C 0.7 1.3 1.0 +/- 0.1 0.9 a [56] 1 & 11 M69C A954C 0.9 1.5 1.2 +/- 0.1 0.9 a [56] 1 & 12 M69C L975C 1.0 1.5 1.2 +/- 0.1 0.9 a [56] 2 & 11 V133C G939C 0.5 0.7 0.6 +/- 0.1 0.9 a [55] 2 & 11 C137C A935C 0.5 0.7 0.6 +/- 0.1 0.9 a [55] 3 & 9 L175C N820C 2.5 3.7 3.2 +/- 0.2 3.0 b [60] 4 & 12 L227C S993C 2.4 3.4 2.8 +/- 0.1 0.9 a [63] 4 & 12 V231C S993C 2.1 2.9 2.5 +/- 0.2 0.9 a [63] 4 & 12 W232C S993C 1.8 2.8 2.3 +/- 0.2 0.9 a [63] 4 & 12 A233C S993C 1.6 2.4 2.0 +/- 0.1 0.9 a [63] 4 & 12 I235C S993C 1.8 2.7 2.2 +/- 0.2 0.9 a [63] 4 & 12 L236C S993C 1.4 2.5 1.9 +/- 0.2 0.9 a [63] 5 & 12 A295C S993C 1.0 2.0 1.4 +/- 0.2 0.9 a [63] 5 & 12 I299C S993C 0.9 2.0 1.4 +/- 0.2 0.9 a [63] 6 & 7 L339C F728C 1.1 2.0 1.2 +/- 0.1 3.0 b [58] 6 & 7 L339C A729C 1.1 2.0 1.5 +/- 0.2 3.0 b [58] 6 & 7 F343C F728C 1.1 2.1 1.5 +/- 0.2 3.0 b [57,58] 6 & 10 L332C Q856C 2.3 2.9 2.6 +/- 0.1 2.2 c [65] 6 & 10 P350C V874C 2.2 4.1 3.2 +/- 0.4 0.9 a [63] 6 & 10 P350C E875C 1.8 3.8 2.9 +/- 0.5 0.9 a [63] 6 & 10 P350C M876C 1.7 3.9 2.9 +/- 0.5 0.9 a [63] 6 & 12 L332C L975C 0.9 1.5 1.2 +/- 0.1 2.2 c [61,62] 6 & 12 L332C L976C 1.2 1.8 1.5 +/- 0.1 2.2 c [64] 6 & 12 F343C V982C 1.5 2.3 1.9 +/- 0.1 3.0 b [58,64] 6 & 12 F343C M986C 1.3 2.4 1.8 +/- 0.2 0.9 a [62] 6 & 12 G346C G989C 1.6 3.0 2.2 +/- 0.3 0.9 a [62] 6 & 12 P350C S993C 1.4 2.8 2.0 +/- 0.2 0.9 a [62] doi:10.1371/journal.pone.0091916.t002 of P-gp obtained in previous MD simulation studies. Login to comment 150 ABCB10 p.Leu339Cys ABCB10 p.Leu339Cys The relative orientation of these two subdomains is Table 3. X-linking in the asymmetric ATP-bound state. Cross-linked residues (human P-gp numbering) Distance between Ca`s (nm) MD Simulations Calc. MTS spacer TM helices 1 2 Min Max Average (2690 ns) Ref. 1 & 11 M68C Y950C 0.8 1.4 1.1 +/- 0.1 0.9 a [56] 1 & 11 M68C Y953C 0.8 1.6 1.2 +/- 0.1 0.9 a [56] 1 & 11 M68C A954C 0.8 1.6 1.2 +/- 0.1 0.9 a [56] 1 & 11 M69C A954C 1.0 1.8 1.3 +/- 0.1 0.9 a [56] 1 & 12 M69C L975C 0.9 1.7 1.2 +/- 0.1 0.9 a [56] 2 & 11 V133C G939C 0.5 0.9 0.6 +/- 0.1 0.9 a [55] 2 & 11 C137C A935C 0.5 1.0 0.6 +/- 0.1 0.9 a [55] 3 & 9 L175C N820C 2.4 3.7 3.0 +/- 0.2 3.0 b [60] 4 & 12 L227C S993C 2.3 3.9 3.3 +/- 0.2 0.9 a [63] 4 & 12 V231C S993C 2.0 3.5 2.9 +/- 0.2 0.9 a [63] 4 & 12 W232C S993C 1.6 3.2 2.7 +/- 0.2 0.9 a [63] 4 & 12 A233C S993C 1.4 2.9 2.4 +/- 0.2 0.9 a [63] 4 & 12 I235C S993C 1.6 3.2 2.5 +/- 0.2 0.9 a [63] 4 & 12 L236C S993C 1.3 2.8 2.2 +/- 0.2 0.9 a [63] 5 & 12 A295C S993C 0.9 2.3 1.6 +/- 0.2 0.9 a [63] 5 & 12 I299C S993C 0.9 2.4 1.7 +/- 0.2 0.9 a [63] 6 & 7 L339C F728C 0.9 1.9 1.4 +/- 0.1 3.0 b [58] 6 & 7 L339C A729C 0.9 1.9 1.4 +/- 0.2 3.0 b [58] 6 & 7 F343C F728C 0.9 2.2 1.5 +/- 0.1 3.0 b [57,58] 6 & 10 L332C Q856C 2.5 3.4 3.1 +/- 0.2 2.2 c [65] 6 & 10 P350C V874C 1.9 4.5 3.3 +/- 0.4 0.9 a [63] 6 & 10 P350C E875C 1.6 4.1 3.0 +/- 0.4 0.9 a [63] 6 & 10 P350C M876C 1.4 4.1 3.0 +/- 0.4 0.9 a [63] 6 & 12 L332C L975C 1.1 1.9 1.5 +/- 0.1 2.2 c [61,62] 6 & 12 L332C L976C 1.4 2.2 1.8 +/- 0.1 2.2 c [64] 6 & 12 F343C V982C 1.2 2.7 2.2 +/- 0.3 3.0 b [58,64] 6 & 12 F343C M986C 1.0 2.5 2.0 +/- 0.3 0.9 a [62] 6 & 12 G346C G989C 1.1 3.3 2.4 +/- 0.4 0.9 a [62] 6 & 12 P350C S993C 1.1 3.5 2.6 +/- 0.4 0.9 a [62] NOTE: In Tables 2 and 3 the distance between Ca atoms has been estimated as follows: 26 (length of cysteine side chain + distance to spacer) + length of spacer. Login to comment