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Table 1 Conformations for 1 + Ca

From: Chelation of Ca2+ ions by a peptide from the repeat region of the Plasmodium falciparum circumsporozoite protein

Conformation/coordination number Ligands
S1/6 D15, V22, D23, N25, two H20 molecules
S2/6 D15, V14, D23, N25, two H20 molecules
S3/6 D15, V14, D23, N25, V22, one H20 molecule
S4/7 D15 (bidentate coordination), V22, D23, N25, two H20 molecules
S5/7 D15, V22, D23 (bidentate coordination), N25, two H20 molecules
S6/7 D15 (bidentate coordination), V22, D23, N25, V14, one H20 molecule
S7/7 D15, V22, D23 (bidentate coordination), N25, V14, one H20 molecule
  1. Conformations tested in MD calculations for the peptide 1 + Ca including six- and seven-coordinate calcium ions.