Structure of PDB 3cda Chain D

Receptor sequence

>3cdaD (length=395) Species: 9606 (Homo sapiens)

GAKFLSDAEIIQLVNAKHILIETHERGVSIRRQLLSKKLSEPSSLQYLPY
RDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVA
STNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEG
FAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGT
EKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPA
KVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIAC
GQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQ
QACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAA

3D structure

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

Enzymatic activity

• Catalytic site (original residue number in PDB): E559 K691 D767
• Catalytic site (residue number reindexed from 1): E95 K227 D303
• 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	D	E559 C561 S565 R568 K735 A751 N755 L853 A856	E95 C97 S101 R104 K271 A287 N291 L389 A392	MOAD: Kd=26.3nM
BS02	8HI	D	R590 S661 V683 S684 D690 K692	R126 S197 V219 S220 D226 K228	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)