Structure of PDB 3cda Chain A

Receptor sequence

>3cdaA (length=422) Species: 9606 (Homo sapiens)

EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHER
GVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGV
AGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTR
GPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAG
RNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTD
KKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGS
AMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNED
LYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLAR
IVCGTVMAGELSLMAALAAGHL

3D structure

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

Enzymatic activity

• Catalytic site (original residue number in PDB): E559 K691 D767
• Catalytic site (residue number reindexed from 1): E119 K251 D327
• 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	A	R590 S661 V683 S684 D690 K692	R150 S221 V243 S244 D250 K252	MOAD: Kd=26.3nM PDBbind-CN: -logKd/Ki=7.58,Kd=26.3nM
BS02	8HI	A	E559 C561 S565 R568 K735 A751 N755 L853 A856 L857	E119 C121 S125 R128 K295 A311 N315 L413 A416 L417	MOAD: Kd=26.3nM PDBbind-CN: -logKd/Ki=7.58,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)