2024-12-07_00000246|ligand|8XBJ

The X-ray structure of F46C myoglobin with a covalently linked Ni-complex; X-ray diffraction 1.55Å
Protein #1 153 residues (100% resolved)

VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRCKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG

VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRCKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
Non polymer #2 HEM

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Non polymer #3 NI

InChI=1S/Ni/q+2

[Ni+2]
Non polymer #4 Y6C

InChI=1S/C16H11N3O3/c20-13(5-6-14(21)22)19-12-9-10-3-1-7-17-15(10)16-11(12)4-2-8-18-16/h1-9H,(H,19,20)(H,21,22)/b6-5-

c1cc2cc(c3cccnc3c2nc1)NC(=O)C=CC(=O)O
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Reference