1JUY

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

1JUY の概要

• エントリーDOI: 10.2210/pdb1juy/pdb
• 分子名称: ADENYLOSUCCINATE SYNTHETASE, MAGNESIUM ION, HYDROGENPHOSPHATE ION, ... (7 entities in total)
• 機能のキーワード: purine biosynthesis, ligase, gtp-binding, gtp-hydrolysing enzymes
• 由来する生物種: Escherichia coli
• 細胞内の位置: Cytoplasm: P0A7D4
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 48250.30

構造登録者

Poland, B.W.,Lee, S.-F.,Subramanian, M.V.,Siehl, D.L.,Anderson, R.J.,Fromm, H.J.,Honzatko, R.B. (登録日: 1996-09-25, 公開日: 1997-06-24, 最終更新日: 2024-02-07)

主引用文献

Poland, B.W.,Lee, S.F.,Subramanian, M.V.,Siehl, D.L.,Anderson, R.J.,Fromm, H.J.,Honzatko, R.B.
Refined crystal structure of adenylosuccinate synthetase from Escherichia coli complexed with hydantocidin 5'-phosphate, GDP, HPO4(2-), Mg2+, and hadacidin.
Biochemistry, 35:15753-15759, 1996

PubMed Abstract: 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+.

PubMed: 8961938
DOI: 10.1021/bi961758r

実験手法

X-RAY DIFFRACTION (2.5 Å)