7O4D

QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Ribosyldihydronicotinamide dehydrogenase [quinone]	polymer	248	27995.8	2	UniProt (P16083) Pfam (PF02525)	Homo sapiens (Human)	NRH dehydrogenase [quinone] 2,NRH:quinone oxidoreductase 2,Quinone reductase 2,QR2
2	C, G (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D, H (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
4	E (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	F, I (B)	8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine	non-polymer		370.5	2	Chemie (V1Z)
6	J, K (A, B)	water	water		18.0	116	Chemie (HOH)

Sequence modifications

A, B: 1 - 231 (UniProt: P16083)

PDB	External Database	Details
Met -16	-	initiating methionine
Ala -15	-	expression tag
Gly -14	-	expression tag
Leu -13	-	expression tag
Asn -12	-	expression tag
Asp -11	-	expression tag
Ile -10	-	expression tag
Phe -9	-	expression tag
Glu -8	-	expression tag
Ala -7	-	expression tag
Gln -6	-	expression tag
Lys -5	-	expression tag
Ile -4	-	expression tag
Glu -3	-	expression tag
Trp -2	-	expression tag
His -1	-	expression tag
Glu 0	-	expression tag
Phe 47	Leu 47	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	55991.6
Non-Polymers*	Number of molecules	7
	Total formula weight	2538.9
All*	Total formula weight	58530.5

*Water molecules are not included.