2026-02-14_00000225|ligand|9I9R

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-163 compound of the pyrrolobenzodiazepines class; X-ray diffraction 2.58Å

Protein #1 224 residues (97% resolved)

Raw Sequence ...

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS

Canonical Sequence ...

Non polymer #2 A1I1I

InChI=1S/C37H35N5O5S/c1-41-22-25(18-31(41)36(44)40-27-11-12-34-24(17-27)13-16-48-34)23-7-9-26(10-8-23)39-35(43)6-4-15-47-33-20-30-29(19-32(33)46-2)37(45)42-14-3-5-28(42)21-38-30/h7-13,16-22,28H,3-6,14-15H2,1-2H3,(H,39,43)(H,40,44)

InChI=1S/C37H35N5O5S/c1-41-22-25(18-31(41)36(44)40-27-11-12-34-24(17-27)13-16-48-34)23-7-9-26(10-8-23)39-35(43)6-4-15-47-33-20-30-29(19-32(33)46-2)37(45)42-14-3-5-28(42)21-38-30/h7-13,16-22,28H,3-6,14-15H2,1-2H3,(H,39,43)(H,40,44)

SMILES: Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6

Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6

Non polymer #3 A1I1J

InChI=1S/C37H37N5O6S/c1-41-21-24(18-30(41)36(45)39-26-11-12-33-23(17-26)13-16-49-33)22-7-9-25(10-8-22)38-34(43)6-4-15-48-32-20-28-27(19-31(32)47-2)37(46)42-14-3-5-29(42)35(44)40-28/h7-13,16-21,29,35,40,44H,3-6,14-15H2,1-2H3,(H,38,43)(H,39,45)

InChI=1S/C37H37N5O6S/c1-41-21-24(18-30(41)36(45)39-26-11-12-33-23(17-26)13-16-49-33)22-7-9-25(10-8-22)38-34(43)6-4-15-48-32-20-28-27(19-31(32)47-2)37(46)42-14-3-5-29(42)35(44)40-28/h7-13,16-21,29,35,40,44H,3-6,14-15H2,1-2H3,(H,38,43)(H,39,45)

SMILES: Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O

Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference