9I9R

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

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (C, A, B)	Albicidin resistance protein	polymer	224	26081.4	3	UniProt (Q8KRS7)	Klebsiella oxytoca
2	D, E, F, H (C, A, B)	4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide	non-polymer		679.8	4	Chemie (A1I1J)
3	G, I (A, B)	4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide	non-polymer		661.8	2	Chemie (A1I1I)
4	J, K, L (C, A, B)	water	water		18.0	24	Chemie (HOH)

Sequence modifications

C, A, B: 2 - 222 (UniProt: Q8KRS7)

PDB	External Database	Details
Gly 1	-	expression tag
Gly 223	-	expression tag
Ser 224	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	78244.2
Non-Polymers*	Number of molecules	6
	Total formula weight	4042.7
All*	Total formula weight	82286.9

*Water molecules are not included.