2025-10-04_00000282|ligand|9R40

HaloTag bound to compound MRC71; X-ray diffraction 2.04Å
Protein #1 306 residues (96% resolved)

MAHHHHHHMMAEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG

MAHHHHHHMMAEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPMGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG
Non polymer #2 A1JC1

InChI=1S/C43H66ClN5O8/c1-53-40-14-8-7-13-36(40)37(45)31-41(50)49-32-35(34-11-5-4-6-12-34)30-39(49)43(52)48-38(29-33-15-18-46-19-16-33)42(51)47-20-22-55-24-26-57-28-27-56-25-23-54-21-10-3-2-9-17-44/h7-8,13-16,18-19,34-35,37-39H,2-6,9-12,17,20-32,45H2,1H3,(H,47,51)(H,48,52)/t35-,37+,38-,39+/m1/s1

COc1ccccc1[C@H](CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N
Non polymer #3 CL

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

[Cl-]
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Reference