2024-03-30_00000231|ligand|8W3A

Crystal structure of Shewanella benthica Group 1 truncated hemoglobin C51S C71S variant with trans heme D; X-ray diffraction 1.80Å
Protein #1 116 residues (100% resolved)

SLYERLGGEQKIARIAADIFDTHATNPTVASRYKDSDRERVIKMVTEFLSAGTGGPQDYTGKSMPEAHRSMNINEAEYLAVIDDIMVALDKNEVGDQEKQELLMIAYSLKGEIIGA

SLYERLGGEQKIARIAADIFDTHATNPTVASRYKDSDRERVIKMVTEFLSAGTGGPQDYTGKSMPEAHRSMNINEAEYLAVIDDIMVALDKNEVGDQEKQELLMIAYSLKGEIIGA
Non polymer #2 A1ADT

InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+4/p-1/t33-,34-;/m1./s1

Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C)O)C=C)C)C(=C3C)C=C
Non polymer #3 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
Download coordinates
Reference