3CD5

Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

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, D	3-hydroxy-3-methylglutaryl-coenzyme A reductase	polymer	441	47479.6	4	UniProt (P04035) Pfam (PF00368) In PDB	Homo sapiens (Human)	HMG-CoA reductase
2	A, B, C, D	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
3	A, B, D	(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid	non-polymer		518.6	4	Chemie (7HI)
4		water	water		18.0	446	Chemie (HOH)

Sequence modifications

A, B, C, D: 441 - 875 (UniProt: P04035)

PDB	External Database	Details
His 435	-	expression tag
His 436	-	expression tag
His 437	-	expression tag
His 438	-	expression tag
His 439	-	expression tag
His 440	-	expression tag
Ile 485	Met 485	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	189918.2
Non-Polymers*	Number of molecules	8
	Total formula weight	2458.8
All*	Total formula weight	192377.0

*Water molecules are not included.