2025-09-20_00000196|ligand|9PD0

Panoptes OptS minimal CRISPR polymerase (mCpol) with non-hydrolyzable ligand ApCpp from Klebsiella pneumoniae strain KP67; X-ray diffraction 2.42Å

Protein #1 131 residues (92% resolved)

Raw Sequence ...

MGSSHHHHHHGSMYIAIDGDDVGRKITSSYLSNSEERLTYISNKLNDTTKKISKMLLSNGFEIIFQAADGVTAKTDNEVNLNFVFDKIKSYSFDEITFSAGVGANLREAYVALLNSKSNGKNMISIYKDIL

Canonical Sequence ...

MGSSHHHHHHGSMYIAIDGDDVGRKITSSYLSNSEERLTYISNKLNDTTKKISKMLLSNGFEIIFQAADGVTAKTDNEVNLNFVFDKIKSYSFDEITFSAGVGANLREAYVALLNSKSNGKNMISIYKDIL

Non polymer #2 APC

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1

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

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

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-tetramer

Reference