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. 2014 May 2;9(5):e96521. doi: 10.1371/journal.pone.0096521

Table 2. Rmsd values for comparison of the NMR structure of hMcl-1(171–327) with the structures of mouse mMcl-1(152–308) and Mcl-1complexes.a .

Mcl-1 structures 172–193, 203–321b α1–α7c 209–321b α2–α4d α2–α7d dCA224,252 d
mMcl-1e 1.60±0.09 1.52±0.06 1.61±0.10 1.21±0.07 1.53±0.06 13.2–14.6
hMcl-1-hBimf 1.76±0.10 1.41±0.06 1.87±0.11 1.52±0.09 1.53±0.09 19.9
rMcl-1-hMcl-1-mNoxaBg 1.46±0.12 1.05±0.08 1.53±0.14 1.00±0.10 1.08±0.09 19.9
mMcl-1-mNoxaA h 1.52±0.11 1.16±0.07 1.59±0.13 1.11±0.11 1.18±0.08 18.8–20.2
mMcl-1-mPumai 1.57±0.09 1.30±0.08 1.59±0.11 1.24±0.11 1.30±0.09 18.3–19.9
mMcl-1-mNoxaBj 1.46±0.09 1.13±0.05 1.53±0.11 1.12±0.08 1.18±0.06 18.3–19.6
rMcl-1-hMcl-1-hBimk 1.75±0.09 1.44±0.06 1.86±0.11 1.58±0.09 1.56±0.07 19.9
rMcl-1-hMcl-1-hBim(L62A, F78A) l 1.80±0.09 1.44±0.06 1.90±0.11 1.53±0.08 1.55±0.07 19.8
hMcl1-hBidBH3J 1.84±0.15 1.54±0.09 1.57±0.20 1.30±0.15 1.30±0.12 20.8–21.4
hMcl1-hBIMBH3k 1.38±0.16 1.06±0.07 1.43±0.18 0.93±0.10 1.09±0.09 19.4
hMcl1-BimL12Yl 1.75±0.13 1.50±0.08 1.85±0.15 1.48±0.12 1.59±0.09 20.2
hMcl1-BimBH3 2dAm 1.75±0.13 1.50±0.08 1.84±0.14 1.46±0.12 1.57±0.09 19.7
hMcl1-BimBH3 F4aEn 1.75±0.13 1.47±0.08 1.84±0.15 1.44±0.08 1.55±0.08 19.9
hMcl1 -B7o 1.73±0.14 1.46±0.08 1.83±0.11 1.42±0.11 1.54±0.08 19.6–19.9
hMcl1–hMcl1BH3p 1.47±0.16 1.21±0.09 1.48±0.18 1.08±0.15 1.24±0.11 20.3
hMcl1-BaxBH3q 1.69±0.12 1.46±0.08 1.79±0.13 1.43±0.12 1.54±0.09 19.4
mMcl1-NoxaBH3r 1.43±0.16 1.20±0.10 1.48±0.17 1.10±0.13 1.23±0.11 19.1
hMcl1-compound53s 1.45±0.12 1.22±0.08 1.48±0.14 1.19±0.10 1.28±0.08 18.7
hMcl1-compound60t 1.45±0.13 1.22±0.08 1.47±0.12 1.12±0.09 1.25±0.08 17.9–19.6
hMcl1-BH3u 1.51±0.16 1.22±0.09 1.57±0.18 1.06±0.12 1.27±0.10 20.3
a

Average pairwise rmsd values (Å) were calculated for backbone heavy atoms N, Cα, and C’ between the 20 conformers of Mcl-1(171–327) and corresponding polypeptide segments in the other structures. The distances dCA (in Å) between the Cα-atoms of residues His 224 in helix α2 (His 205 in mMcl-1) and His 252 (His 233 in mMcl-1) at the C-terminus of helix α3 are provided as a measure for the width of the BH3 binding groove.

b

Residue numbers are for hMcl-1(171–327); residues 194–202 were excluded since one structure (2nl9k) does not contain the corresponding residues; residues 172–193 and 203–321 correspond to residues 153–174 and 184–302 in mMcl-1, and residues 209–321 correspond to residues 190–302 in mMcl-1.

c

Helices α1–α7 in hMcl-1 comprise residues 173–191, 204–235, 240–253, 262–280, 284–301, 303–308 and 311–319; the corresponding residues in mMcl-1 are: 155–172, 185–216, 221–234, 243–261, 265–282, 284–289 and 292–300.

d

Helices α2–α7 in hMcl-1 and residues 204–208 (numbers in hMcl-1) were excluded

e

Mouse mMcl-1(152–308), PDB accession code 1wsx (the mean NMR coordinates were used) [10].

f

Human hMcl-1 complexed with human hBim BH3, 2pqk [11].

g

Chimiric rat-human rMcl-1(171–208)hMcl-1(209–327) complexed with mouse mNoxaB BH3, 2nla [9].

h

Mouse mMcl-1 complexed with mouse mNoxaA BH3, 2rod [12].

i

Mouse mMcl-1 complexed with mouse mPuma BH3, 2roc [12].

j

Mouse mMcl-1 complexed with mouse mNoxaB BH3, 2jm6 [9].

k

Chimiric rat-human Mcl-1 complexed with human hBim BH3, 2nl9 [9].

l

Chimiric rat-human Mcl-1 complexed with human hBim (L62A, F68A), 3d7v [13].

J

Human hMcl1 complexed with human Bid BH3, 2kbw [15].

k

Human hMcl-1 complexed with human Bim BH3 mutant I2dY, 3kj0 [11].

l

Human hMcl-1 complexed with human BimL12Y, 3io9 [16].

m

Human hMcl1 complexed with human Bim BH3 mutant I2dA, 3kj1 [11].

n

Human hMcl1 complexed with human Bim BH3 mutant F4aE, 3kj2 [11].

o

Human hMcl-1 complexed with Mcl1 specific selected peptide B7, 3kz0 [41].

p

Human hMcl-1 complexed with human Mcl1 BH3, 3mk8 [17].

q

Human hMcl1 complexed with human Bax BH3, 3pk1.

r

Mouse mMcl-1 complexed with mouse Noxa BH3, 4g35 [18].

s

Human hMcl-1 complexed with 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, 4hw2 [14].

t

Human hMcl-1 complexed with 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, 4hw3 [14].

u

Human hMcl-1 complexed with human Mcl1 BH3, 4hw4 [14].