2024-12-28_00000177|ligand|9JHA

X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with BD626-HTL substrate; X-ray diffraction 1.70Å
Protein #1 293 residues (100% resolved)

GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI

GIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEI
Non polymer #2 A1EB6

InChI=1S/C46H56ClN3O7/c1-46(2)41-24-31(49-33-8-9-34(49)27-56-26-33)12-15-38(41)43(39-16-13-32(25-42(39)46)50-35-10-11-36(50)29-57-28-35)40-23-30(7-14-37(40)45(52)53)44(51)48-18-20-55-22-21-54-19-6-4-3-5-17-47/h7,12-16,23-25,33-36H,3-6,8-11,17-22,26-29H2,1-2H3,(H-,48,51,52,53)/p+1/t33-,34+,35-,36+

CC1(c2cc(ccc2C(=C3C1=CC(=[N+]4[C@@H]5CC[C@H]4COC5)C=C3)c6cc(ccc6C(=O)O)C(=O)NCCOCCOCCCCCCCl)N7[C@@H]8CC[C@H]7COC8)C
Non polymer #3 CL

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

[Cl-]
Non polymer #4 EDO

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

C(CO)O
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Reference