3CDA

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 (A, B, C, D)	3-hydroxy-3-methylglutaryl-coenzyme A reductase	polymer	441	47479.6	4	UniProt (P04035) Pfam (PF00368)	Homo sapiens (Human)	HMG-CoA reductase
2	E, F, G, H (A, B, C, D)	(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid	non-polymer		637.7	4	Chemie (8HI)
3	I, J, K, L (A, B, C, D)	water	water		18.0	493	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	2550.9
All*	Total formula weight	192469.1

*Water molecules are not included.