2026-08-15_00000075|ligand|36OQ

Structure of rabbit actin bound to a truncated Mycalolide B analogue containing an expanded cyclohexane moiety; X-ray diffraction 1.72Å

Protein #1 370 residues (97% resolved)

Raw Sequence ...

TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKC

Canonical Sequence ...

Non polymer #2 A1DK1

InChI=1S/C35H62N2O8/c1-7-37(24-38)21-19-26(3)34(42-6)27(4)29(45-35(40)30-15-12-22-43-30)18-17-25(2)31(41-5)23-32(28-13-9-8-10-14-28)44-33(39)16-11-20-36/h12,15,24-32,34H,7-11,13-14,16-23,36H2,1-6H3/t25-,26+,27-,29+,30+,31-,32-,34+/m0/s1

InChI=1S/C35H62N2O8/c1-7-37(24-38)21-19-26(3)34(42-6)27(4)29(45-35(40)30-15-12-22-43-30)18-17-25(2)31(41-5)23-32(28-13-9-8-10-14-28)44-33(39)16-11-20-36/h12,15,24-32,34H,7-11,13-14,16-23,36H2,1-6H3/t25-,26+,27-,29+,30+,31-,32-,34+/m0/s1

SMILES: CCN(CC[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C1CCCCC1)OC(=O)CCCN)OC)OC(=O)[C@H]2C=CCO2)OC)C=O

CCN(CC[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C1CCCCC1)OC(=O)CCCN)OC)OC(=O)[C@H]2C=CCO2)OC)C=O

Non polymer #3 ATP

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N

Non polymer #4 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #5 EDO

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

SMILES: C(CO)O

C(CO)O

Non polymer #6 LAB

InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

SMILES: C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C1)\C

C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C1)\C

Biounit #1 monomer

Reference