2025-06-14_00000179|medium|9JC7

Crystal structure of alanyl-tRNA synthetase in complex with ATP and L-alanine; X-ray diffraction 1.90Å

Protein #1 435 residues (98% resolved)

Raw Sequence ...

MTSAEIRAAFLEFFRQRGHAVRPSSSLVPGNDPTLLFTNAGMVQFKDVFLGREKVDFNRAATSQRCVRAGGKHNDLENVGYTARHHTFFEMLGNFSFGDYFKRDAINFAWDFLTKEMGIPPAKLWVTVFDEDSEAEAIWLEEVKIDPTRFSRIGAKDNFWAMGDVGPCGPCTEIFYDHGEHVAGGPPGSPDEDGDRYIEIWNLVFMQYERDKDGNLTPLPAPSVDTGMGLERIAAVMQGVHSNYEIDIFQNLVKTAAALAGTTDLSNSSLRVIADHIRSCAFLVADGVLPSNEGRGYVLRRIVRRAIRHGYRLGIQDTFFYKLVAPLAAEMGAAYPELVKAQEQVERVLKKEEERFAETLGQGMKILENCVAKLDGHVIPGDVVFLLYDTYGFPVDLTADFAREHNLSVDHAGFEVEMSAQRDRARAGGHHHHHH

Canonical Sequence ...

Non polymer #2 ALA

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

SMILES: C[C@@H](C(=O)O)N

C[C@@H](C(=O)O)N

Non polymer #3 ATP

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #4 CIT

InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #6 FMT

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

SMILES: C(=O)O

C(=O)O

Non polymer #7 MLT

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

SMILES: C([C@H](C(=O)O)O)C(=O)O

C([C@H](C(=O)O)O)C(=O)O

Biounit #1 homo-dimer

Reference