2026-01-31_00000048|ligand|9I3G

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-154 compound of the pyrrolobenzodiazepines class; X-ray diffraction 2.38Å
Protein #1 222 residues (98% resolved)

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAE

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAE
Non polymer #2 A1I1F

InChI=1S/C29H31N3O8/c1-37-23-14-20-21(31-27(34)22-5-3-11-32(22)28(20)35)15-24(23)39-12-4-6-26(33)30-19-9-7-17(8-10-19)18-13-25(40-16-18)29(36)38-2/h7-10,13-16,22,27,31,34H,3-6,11-12H2,1-2H3,(H,30,33)/t22-,27-/m0/s1

COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N[C@H]([C@@H]5CCCN5C2=O)O
Non polymer #3 A1IZN

InChI=1S/C29H29N3O7/c1-36-24-14-22-23(30-16-21-5-3-11-32(21)28(22)34)15-25(24)38-12-4-6-27(33)31-20-9-7-18(8-10-20)19-13-26(39-17-19)29(35)37-2/h7-10,13-17,21H,3-6,11-12H2,1-2H3,(H,31,33)/t21-/m0/s1

COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=C[C@@H]5CCCN5C2=O
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Reference