2025-11-08_00000039|ligand|9DG5

Thermotoga maritima threonylcarbamoyl adenylate synthase (TsaC2) in complex with L-threonine, magnesium and ATP; X-ray diffraction 2.25Å

Protein #1 340 residues (95% resolved)

Raw Sequence ...

GSHMASTRVLKVDPLFPDEKVLKEAAELLRNGEVIIFPTETVYGIGADAYNEEACKKIFKLKERPADNPLIVHIHSFKQLEEIAEGYEPHLDFLKKFWPGPLTVIFRKKSEKIPPVVTADLPTVAVRMPAHPVALKLIELFGHPIAAPSANISGRPSATNVKHVIEDFMGKVKLIIDAGDTPFGLESTIVDLTKEKPVLLRPGPVEVERLKELFPELVVPDFVRKGNFKGRPLAPGMKYRHYAPLKPLILVEDLTKMEEVLKKYPDHVVICVEERKELYDDRIVVGSLKNPYSIAQNIFSALREAEKMGKEYIIVEGFEERGILFAVMNRLRKAATEIVR

Canonical Sequence ...

Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

SMILES: CC(=O)[O-]

CC(=O)[O-]

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 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #6 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Non polymer #7 THR

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

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

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

Biounit #1 monomer

Biounit #2 monomer

Reference