2026-03-07_00000200|ligand|9QBM

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-177 compound of the pyrrolobenzodiazepines class; X-ray diffraction 2.95Å

Protein #1 224 residues (97% resolved)

Raw Sequence ...

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS

Canonical Sequence ...

Non polymer #2 A1I46

InChI=1S/C28H35N5O4/c1-31-12-14-32(15-13-31)21-9-7-20(8-10-21)30-27(34)6-4-16-37-26-18-24-23(17-25(26)36-2)28(35)33-11-3-5-22(33)19-29-24/h7-10,17-19,22H,3-6,11-16H2,1-2H3,(H,30,34)

SMILES: CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5C=N4

CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5C=N4

Non polymer #3 A1I47

InChI=1S/C28H37N5O5/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26(34)6-4-16-38-25-18-22-21(17-24(25)37-2)28(36)33-11-3-5-23(33)27(35)30-22/h7-10,17-18,23,27,30,35H,3-6,11-16H2,1-2H3,(H,29,34)/t23-,27-/m0/s1

InChI=1S/C28H37N5O5/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26(34)6-4-16-38-25-18-22-21(17-24(25)37-2)28(36)33-11-3-5-23(33)27(35)30-22/h7-10,17-18,23,27,30,35H,3-6,11-16H2,1-2H3,(H,29,34)/t23-,27-/m0/s1

SMILES: CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5[C@@H](N4)O

CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5[C@@H](N4)O

Non polymer #4 EDO

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

SMILES: C(CO)O

C(CO)O

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference