2026-08-22_00000182|ligand|30XL

Engineered pyrrolysyl-tRNA synthetase (PylRS) from Methanosarcina mazei (Mm) in complex with ATP and AzGVAisoK; X-ray diffraction 1.25Å

Protein #1 267 residues (98% resolved)

Raw Sequence ...

SALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGIDNDTELSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLQFSQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVWGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSESYYNGISTNL

Canonical Sequence ...

Non polymer #2 A1J8S

InChI=1S/C12H21N6O4/c13-9(12(21)22)4-1-2-6-15-10(19)5-3-7-16-11(20)8-17-18-14/h3,5,9,14H,1-2,4,6-8,13H2,(H,15,19)(H,16,20)(H,21,22)/b5-3+/t9-/m0/s1

SMILES: C(CCNC(=O)/C=C/CNC(=O)CN=[N]=N)C[C@@H](C(=O)O)N

C(CCNC(=O)/C=C/CNC(=O)CN=[N]=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 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 homo-dimer

Reference