Crystal and Molecular Structure of the Calcium Ion Complex of A23187

G. D. Smith; W. L. Duax

doi:10.1021/ja00422a050

Crystal and Molecular Structure of the Calcium Ion Complex of A23187

G. D. Smith
, W. L. Duax

Department of Structural Biology

Hauptman-Woodward Medical Research Institute, Inc.

Research output: Contribution to journal › Article › peer-review

74 Scopus citations

Abstract

The antibiotic A23187 is a monocarboxylic acid which has been shown to bind and transport divalent cations across natural and artificial membranes. The 1:2 calcium ion complex of the ionophore A23187 crystallizes in space group C2 with cell dimensions a = 23.715 (7), b = 15.130 (4), and c = 17.841 (6) Å, β = 90.67 (4)°, and Z = 4. The structure has been refined to a residual of 0.11. The coordination number of the calcium ion is seven. Each ionophore is bound to calcium through a carboxyl oxygen, a carbonyl oxygen, and the nitrogen of the benzoxazole ring system. The seventh position is occupied by a water molecule. Head-to-tail hydrogen bonding is observed between the two A23187 ions of the complex.

Original language	English
Pages (from-to)	1578-1580
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	98
Issue number	6
DOIs	https://doi.org/10.1021/ja00422a050
State	Published - Mar 1 1976

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abstract = "The antibiotic A23187 is a monocarboxylic acid which has been shown to bind and transport divalent cations across natural and artificial membranes. The 1:2 calcium ion complex of the ionophore A23187 crystallizes in space group C2 with cell dimensions a = 23.715 (7), b = 15.130 (4), and c = 17.841 (6) {\AA}, β = 90.67 (4)°, and Z = 4. The structure has been refined to a residual of 0.11. The coordination number of the calcium ion is seven. Each ionophore is bound to calcium through a carboxyl oxygen, a carbonyl oxygen, and the nitrogen of the benzoxazole ring system. The seventh position is occupied by a water molecule. Head-to-tail hydrogen bonding is observed between the two A23187 ions of the complex.",

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N2 - The antibiotic A23187 is a monocarboxylic acid which has been shown to bind and transport divalent cations across natural and artificial membranes. The 1:2 calcium ion complex of the ionophore A23187 crystallizes in space group C2 with cell dimensions a = 23.715 (7), b = 15.130 (4), and c = 17.841 (6) Å, β = 90.67 (4)°, and Z = 4. The structure has been refined to a residual of 0.11. The coordination number of the calcium ion is seven. Each ionophore is bound to calcium through a carboxyl oxygen, a carbonyl oxygen, and the nitrogen of the benzoxazole ring system. The seventh position is occupied by a water molecule. Head-to-tail hydrogen bonding is observed between the two A23187 ions of the complex.

AB - The antibiotic A23187 is a monocarboxylic acid which has been shown to bind and transport divalent cations across natural and artificial membranes. The 1:2 calcium ion complex of the ionophore A23187 crystallizes in space group C2 with cell dimensions a = 23.715 (7), b = 15.130 (4), and c = 17.841 (6) Å, β = 90.67 (4)°, and Z = 4. The structure has been refined to a residual of 0.11. The coordination number of the calcium ion is seven. Each ionophore is bound to calcium through a carboxyl oxygen, a carbonyl oxygen, and the nitrogen of the benzoxazole ring system. The seventh position is occupied by a water molecule. Head-to-tail hydrogen bonding is observed between the two A23187 ions of the complex.

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JF - Journal of the American Chemical Society

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Crystal and Molecular Structure of the Calcium Ion Complex of A23187

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