3CCT

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	B, C, D	(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid	non-polymer		574.6	4	Chemie (3HI)
3		water	water		18.0	395	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	4
	Total formula weight	2298.6
All*	Total formula weight	192216.8

*Water molecules are not included.