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

aAverage 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. bResidue 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. cHelices 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. dHelices α2–α7 in hMcl-1 and residues 204–208 (numbers in hMcl-1) were excluded eMouse mMcl-1(152–308), PDB accession code 1wsx (the mean NMR coordinates were used) [10]. fHuman hMcl-1 complexed with human hBim BH3, 2pqk [11]. gChimiric rat-human rMcl-1(171–208)hMcl-1(209–327) complexed with mouse mNoxaB BH3, 2nla [9]. hMouse mMcl-1 complexed with mouse mNoxaA BH3, 2rod [12]. iMouse mMcl-1 complexed with mouse mPuma BH3, 2roc [12]. jMouse mMcl-1 complexed with mouse mNoxaB BH3, 2jm6 [9]. kChimiric rat-human Mcl-1 complexed with human hBim BH3, 2nl9 [9]. lChimiric rat-human Mcl-1 complexed with human hBim (L62A, F68A), 3d7v [13]. JHuman hMcl1 complexed with human Bid BH3, 2kbw [15]. kHuman hMcl-1 complexed with human Bim BH3 mutant I2dY, 3kj0 [11]. lHuman hMcl-1 complexed with human BimL12Y, 3io9 [16]. mHuman hMcl1 complexed with human Bim BH3 mutant I2dA, 3kj1 [11]. nHuman hMcl1 complexed with human Bim BH3 mutant F4aE, 3kj2 [11]. oHuman hMcl-1 complexed with Mcl1 specific selected peptide B7, 3kz0 [41]. pHuman hMcl-1 complexed with human Mcl1 BH3, 3mk8 [17]. qHuman hMcl1 complexed with human Bax BH3, 3pk1. rMouse mMcl-1 complexed with mouse Noxa BH3, 4g35 [18]. sHuman hMcl-1 complexed with 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, 4hw2 [14]. tHuman hMcl-1 complexed with 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, 4hw3 [14]. uHuman hMcl-1 complexed with human Mcl1 BH3, 4hw4 [14].