2026-02-28_00000047|ligand|9IC9

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-165 compound of the pyrrolobenzodiazepines class; X-ray diffraction 1.60Å
Protein #1 224 residues (96% resolved)

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS
Non polymer #2 A1I3W

InChI=1S/C40H47N7O6/c1-44-17-19-46(20-18-44)30-14-12-29(13-15-30)42-39(50)34-22-27(25-45(34)2)26-8-10-28(11-9-26)41-37(48)7-5-21-53-36-24-32-31(23-35(36)52-3)40(51)47-16-4-6-33(47)38(49)43-32/h8-15,22-25,33,38,43,49H,4-7,16-21H2,1-3H3,(H,41,48)(H,42,50)/t33-,38-/m0/s1

Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O
Non polymer #3 A1I3X

InChI=1S/C40H47N7O6/c1-44-17-19-46(20-18-44)30-14-12-29(13-15-30)42-39(50)34-22-27(25-45(34)2)26-8-10-28(11-9-26)41-37(48)7-5-21-53-36-24-32-31(23-35(36)52-3)40(51)47-16-4-6-33(47)38(49)43-32/h8-15,22-25,33,38,43,49H,4-7,16-21H2,1-3H3,(H,41,48)(H,42,50)/t33-,38+/m0/s1

Cn1cc(cc1C(=O)Nc2ccc(cc2)N3CCN(CC3)C)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@H](N6)O
Non polymer #4 EDO

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

C(CO)O
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Reference