2025-01-11_00000026|ligand|8RKY

X-ray structure of the drug binding domain of AlbA in complex with the KMR-14-14 compound of the pyrrolobenzodiazepines class; X-ray diffraction 2.17Å
Protein #1 224 residues (97% resolved)

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS

GMYDRWFSQQELQVLPFAEQDEQRNQTWLELVGEAQQLMGERCPADEPRAIALATRWMEQLEQDTAGRPEFLTRLNEMHAAEPQMREQTGVTPEMIDFITRAFAESKLAIWARYLNAEELAFTRQHYFDRLMEWPALVADLHRACREKRDPASPEGQQLAQRWLALFQSYAGKDAQTQQKFRYAMEQEPHLMKGTWMTSEVLSWLQQAIGVMMRQAQGPAAEGS
Non polymer #2 A1H1Q

InChI=1S/C41H44N8O9S3/c1-47-18-24(43-36(52)7-5-11-58-32-16-27-26(15-31(32)57-3)40(55)49-10-4-6-25(49)17-42-27)14-28(47)38(53)44-23-8-9-33-22(12-23)13-34(61-33)39(54)46-35-19-48(2)37(45-35)41(56)60-21-30(51)29(50)20-59/h8-9,12-19,25,29-30,50-51,59H,4-7,10-11,20-21H2,1-3H3,(H,43,52)(H,44,53)(H,46,54)

Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)Nc4cn(c(n4)C(=O)SC[C@H]([C@@H](CS)O)O)C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6
Non polymer #3 A1H1R

InChI=1S/C39H40N8O8S/c1-5-54-39(52)35-43-33(21-46(35)3)44-37(50)32-15-22-14-23(10-11-31(22)56-32)42-36(49)28-16-24(20-45(28)2)41-34(48)9-7-13-55-30-18-27-26(17-29(30)53-4)38(51)47-12-6-8-25(47)19-40-27/h10-11,14-21,25H,5-9,12-13H2,1-4H3,(H,41,48)(H,42,49)(H,44,50)/t25-/m1/s1

CCOC(=O)c1nc(cn1C)NC(=O)c2cc3cc(ccc3s2)NC(=O)c4cc(cn4C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6
Non polymer #4 DTV

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1

C([C@H]([C@@H](CS)O)O)S
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Reference