2026-10-31_00000725|ligand|9R20

Cryo-EM structure of Acinetobacter baumannii LolDF bound abaucin (wide cavity); Electron microscopy 3.04Å

Protein #1 410 residues (100% resolved)

Raw Sequence ...

MFKPISLYIGLRYTRARRSNHFISFIALVSMVGLTLGVAVLITVLSVMNGFDRELKNRVLGMVPQATVSSTQILTDWPELVKRVENHPHVTGVAPFTQLQGMLTAQGQVAGIMVTGIDPKYEKNVSIIQNHIVAGSLDSLKKGEFGIVLGKDMADSLGLRLNDSVTLVLPEATPSPAGVVPRFKRFKVVGIFSVGAEVDSMVGYIALYDASTLLRLPDGAQGVRLKLDDIFAAPQVADDIVKNLPSNFYATNWTYTHGNLFNAIQMEKTLVGLLLVLIIVVAAFNIVSSLVMVVTDKKSDIAILRTLGASPSMITKIFMVQGTVIGVIGTVAGTVLGVILALTISDIISWFNNVLGLNLFDAYFVHYLPSYLRWQDVTIIVIVSLLLSFLATIYPALRAAKVQPAEALRY

Canonical Sequence ...

Protein #2 224 residues (100% resolved)

Raw Sequence ...

KVVLEAKDIYKHFDDGKSKVEVIKGLSLQVEAGQFVSIVGASGSGKSTLLHVLGGLDQPTKGQVFLNGQHFDNLGEAERGFQRNQFLGFVYQFHHLLPEFTALENVAMPLMLRADSQYKSVKAQAEYLLDRVGLSHRMDHKPGELSGGERQRVALARALVTKPAVVLEDAPTGNLDRKTAVGIFELLTDLKKELNMAMLIVTHDEQLAQAADSILHMEDGLWVN

Canonical Sequence ...

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 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 R6Q

InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)

SMILES: c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F)F)OC(=O)N2

c1ccc2c(c1)C3(CCN(CC3)CCc4ccc(cc4)C(F)(F)F)OC(=O)N2

Biounit #1 hetero-2-2-mer

Reference