Skip to main content

Table 4 HMG-CoAR binding site residues involved in docking interactions with pravastatin and dipeptides, with docking scores

From: Inhibition of 3-hydroxy-3-methyl-glutaryl-coenzyme A reductase enzyme by dipeptides identified in dry-cured ham

Pravastatin

Binding energy (kcal/mol)

Inhibition constant

Protein residues involved in H-bond interactions (chain:residue)

No. of H bonds

Protein residues involved in hydrophobic interactions (chain:residue)

Protein residues involved in salt bridges (chain:residue)

AA

−10.13

37,85 (nM)

C:Ser684 (Donor,sd)

C:Asp690 (Acceptor)

C:Asp690 (Acceptor)

C:Asp690 (Donor)

C:Lys691 (Donor,sd)

C:Lys692 (Donor,sd)

D:Glu559 (Acceptor,sd)

D:Asn755 (Donor,sd)

8

C:Asn658

C:Lys662

D:His752

D:Leu853

D:Leu862

D:Leu862

D:Val863

D:Val863

C:Arg590 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

AL

−6.47

18.03 (μM)

C:Ser684 (Donor,sd)

C:Lys691 (Donor,sd)

D:Glu559 (Acceptor,sd)

D:Ala751 (Acceptor)

D:Asn755 (Donor,sd)

5

D:His752

D:Leu853

D:Leu862

C:Arg590 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

AQ

−6.41

20.08 (μM)

C:Asp690 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:His752 (Donor,sd)

D:Asn755 (Donor,sd)

5

C:Asp690

C:Lys691

D:His752

C:Arg590 (Carboxilate)

DA

−6.58

15.08 (μM)

C:Asn658 (Acceptor,sd)

C:Asn658 (Acceptor,sd)

C:Ser661 (Donor,sd)

C:Lys662 (Donor,sd)

D:Gly560 (Acceptor)

D:Leu862 (Acceptor)

6

D:Glu559

D:Val863

C:Arg590 (Carboxilate)

DD

−6.92

8.51 (μM)

C:Ser684 (Donor,sd)

C:Asp690 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:Ala751 (Acceptor)

D:Asn755 (Donor,sd)

6

C:Lys691

D:His752

C:Arg590 (Carboxilate)

C:Lys691 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

EE

−7.03

7.03 (μM)

C:Arg590 (Donor,sd)

C:Arg590 (Donor,sd)

C:Ser661 (Donor,sd)

C:Ser684 (Donor,sd)

C:Asp690 (Acceptor,sd)

C:Lys691 (Donor,sd)

D:Glu559 (Acceptor,sd)

D:Ala751 (Acceptor)

8

D:Leu853

C:Arg590 (Carboxilate)

C:Arg590 (Carboxilate)

C:Lys692 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

ES

−8.52

569.34 (nM)

C:Asn658 (Donor,sd)

C:Ser661 (Donor,sd)

C:Ser684 (Donor,sd)

D:Glu559 (Acceptor,sd)

D:Glu559 (Acceptor,sd

D:Asn755 (Donor,sd)

6

D:Leu853

C:Arg590 (Carboxilate)

C:Arg590 (Carboxilate)

C:Lys691 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

D:Lys752 (Carboxilate)

LL

−6.83

9.85 (μM)

C:Arg590 (Donor,sd)

C:Asn658 (Acceptor,sd)

C:Ser661 (Donor,sd)

C:Ser684 (Donor,sd)

C:Lys691 (Donor,sd)

C:Lys692 (Donor,sd)

D:Ala751 (Acceptor,sd)

D:Ala751 (Acceptor,sd)

D:Asn755 (Donor,sd)

9

D:Leu862

C:Arg590 (Carboxilate)

C:Arg590 (Carboxilate)

C:Lys692 (Carboxilate)

D:Lys735 (Carboxilate)

QQ

−6.69

12.46 (μM)

C:Asp690 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:Glu559 (Acceptor,sd)

D:His752 (Donor,sd)

D:Asn755 (Donor,sd)

5

C:Lys691

D:His752

C:Arg590 (Carboxilate)

VH

−5.91

46.66 (μM)

C:Arg590 (Donor,sd)

C:Ser684 (Donor,sd)

C:Asp690 (Acceptor)

C:Asp690 (Acceptor,sd)

C:Lys692 (Donor,sd)

D:Gly560 (Acceptor)

D:Ser565 (Acceptor,sd)

D:Ser565 (Donor,sd)

D:Lys735 (Donor,sd)

D:His752 (Donor,sd)

D:Asn755 (Donor.sd)

11

D:Leu853

C:Lys691 (Carboxilate)

Ligand

−6.53

16.3 (μM)

C:Arg590 (Donor,sd)

C:Asn658 (Acceptor,sd)

C:Asn658 (Acceptor,sd)

C:Asn658 (Donor,sd)

C:Ser661 (Donor,sd)

C:Lys691 (Donot,sd)

D:Glu559 (Acceptor,sd)

D:Gly560 (Acceptor)

8

 

C:Arg590 (Carboxilate)

  1. Key residues of the binding site are highlighted in bold. Common residues whereby pravastatin and dipeptides interact with are coloured in purple
Back to article page

Food Production, Processing and Nutrition

ISSN: 2661-8974

Contact us