2024-06-01_00000134|ligand|8SW8

Crystal Structure of HaloTag7 bound to JF669-HaloTag ligand; X-ray diffraction 1.90Å

Protein #1 304 residues (96% resolved)

Raw Sequence ...

MHHHHHHGAEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG

Canonical Sequence ...

Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #3 XSR

InChI=1S/C39H46F3N3O5Si/c1-4-5-6-7-19-49-21-22-50-20-14-43-38(46)34-35(40)32(33(39(47)48)36(41)37(34)42)31-27-12-10-25(44-15-8-16-44)23-29(27)51(2,3)30-24-26(11-13-28(30)31)45-17-9-18-45/h10-13,23-24H,4-9,14-22H2,1-3H3,(H-,43,46,47,48)/p+1

InChI=1S/C39H46F3N3O5Si/c1-4-5-6-7-19-49-21-22-50-20-14-43-38(46)34-35(40)32(33(39(47)48)36(41)37(34)42)31-27-12-10-25(44-15-8-16-44)23-29(27)51(2,3)30-24-26(11-13-28(30)31)45-17-9-18-45/h10-13,23-24H,4-9,14-22H2,1-3H3,(H-,43,46,47,48)/p+1

SMILES: CCCCCCOCCOCCNC(=O)c1c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F

CCCCCCOCCOCCNC(=O)c1c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F

Biounit #1 monomer

Reference