5UUU

Design, Synthesis, and Evaluation of the First Selective and Potent G-protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Beta-adrenergic receptor kinase 1	polymer	547	63236.1	1	UniProt (P25098) Pfam (PF00615) Pfam (PF00069)	Homo sapiens (Human)	Beta-ARK-1,G-protein coupled receptor kinase 2
2	B (A)	3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide	non-polymer		466.5	1	Chemie (QRW)
3	C, D (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E (A)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
5	F (A)	water	water		18.0	35	Chemie (HOH)

Sequence modifications

A: 23 - 538 (UniProt: P25098)

PDB	External Database	Details
Met -8	-	expression tag
Ser -7	-	expression tag
Tyr -6	-	expression tag
Tyr -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
Asp 2	-	expression tag
Tyr 3	-	expression tag
Asp 4	-	expression tag
Ile 5	-	expression tag
Pro 6	-	expression tag
Thr 7	-	expression tag
Thr 8	-	expression tag
Glu 9	-	expression tag
Asn 10	-	expression tag
Leu 11	-	expression tag
Tyr 12	-	expression tag
Phe 13	-	expression tag
Gln 14	-	expression tag
Gly 15	-	expression tag
Ala 16	-	expression tag
Met 17	-	expression tag
Glu 18	-	expression tag
Pro 19	-	expression tag
Gly 20	-	expression tag
Gly 21	-	expression tag
Ser 22	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	63236.1
Non-Polymers*	Number of molecules	4
	Total formula weight	853.8
All*	Total formula weight	64089.9

*Water molecules are not included.