Structure of PDB 3cda Chain C

Receptor sequence

>3cdaC (length=417) Species: 9606 (Homo sapiens)

PNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVS
IRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGP
LCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPV
VRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNL
YIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKP
AAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMA
GSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYI
SCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVC
GTVMAGELSLMAALAAG

3D structure

• PDB: 3cda Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
• Chain: C
• Resolution: 2.07 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): E559 K691 D767
• Catalytic site (residue number reindexed from 1): E116 K248 D324
• Enzyme Commision number: 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	8HI	C	R590 S661 V683 S684 D690 K691 K692	R147 S218 V240 S241 D247 K248 K249	MOAD: Kd=26.3nM
BS02	8HI	C	E559 C561 S565 R568 K735 A751 N755 L853 A856 L857	E116 C118 S122 R125 K292 A308 N312 L410 A413 L414	MOAD: Kd=26.3nM

Gene Ontology

Molecular Function

• GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0050661 NADP binding

Biological Process

• GO:0008299 isoprenoid biosynthetic process
• GO:0015936 coenzyme A metabolic process

Cellular Component

• GO:0005789 endoplasmic reticulum membrane

External links

• PDB: RCSB:3cda, PDBe:3cda, PDBj:3cda
• PDBsum: 3cda
• PubMed: 18540668
• UniProt: P04035|HMDH_HUMAN 3-hydroxy-3-methylglutaryl-coenzyme A reductase (Gene Name=HMGCR)