1juy

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spinqualitylabelsall models 1juy, resolution 2.5Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

REFINED CRYSTAL STRUCTURE OF ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI COMPLEXED WITH HYDANTOCIDIN 5'-PHOSPHATE GDP, HPO4(2-), MG2+, AND HADACIDIN

Overview

A crystal structure of adenylosuccinate synthetase from Escherichia coli, complexed with 5'-phosphate, GDP, HPO4(2-), Mg2+, and hadacidin at 100 K, has been refined to an Rfactor of 0.195 against data to 2.6 A resolution., Bond lengths and angles deviate from expected values by 0.012 A and 1.86, degrees, respectively. Lys 16 and backbone amides 15-17 and 42 interact, with the phosphates of GDP, while Ser 414, Asp 333, and backbone amides, 331 and 416 interact with the base. Mg2+ is octahedrally coordinated., Oxygen atoms from GDP, phosphate, and hadacidin define the equatorial, plane of coordination of the Mg2+, while backbone carbonyl 40 and the side, chain of Asp 13 are the apical ligands. HPO4(2-) hydrogen bonds with Lys, 16, His 41, backbone amides 13, 40, and 224, and the base moiety of the, hydantocidin inhibitor. The carboxylate of hadacidin interacts with Arg, 303 and Thr 301; its N-formyl group coordinates to Mg2+, and its hydroxyl, group hydrogen bonds with Asp 13. The 5'-phosphate of the hydantocidin, inhibitor interacts with Asn 38, Thr 129, and Thr 239 but is approximately, 3.5 A from Arg 143 (related by molecular 2-fold symmetry). The base moiety, of hydantocidin 5'-phosphate hydrogen bonds to Gln 224 and participates in, a hydrogen-bonded network that includes the phosphate molecule, several, water molecules, and Asp 13. Hydantocidin 5'-phosphate, GDP, HPO4(2-), and, Mg2+ may represent a set of synergistic inhibitors even more effective, than the combination of IMP, GDP, NO3-, and Mg2+.

About this Structure

1JUY is a Single protein structure of sequence from Escherichia coli with , , , and as ligands. Active as Adenylosuccinate synthase, with EC number 6.3.4.4 Known structural/functional Sites: , and . Full crystallographic information is available from OCA.

Reference

Refined crystal structure of adenylosuccinate synthetase from Escherichia coli complexed with hydantocidin 5'-phosphate, GDP, HPO4(2-), Mg2+, and hadacidin., Poland BW, Lee SF, Subramanian MV, Siehl DL, Anderson RJ, Fromm HJ, Honzatko RB, Biochemistry. 1996 Dec 10;35(49):15753-9. PMID:8961938

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