3CDA
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
A | 0005789 | cellular_component | endoplasmic reticulum membrane |
A | 0008299 | biological_process | isoprenoid biosynthetic process |
A | 0015936 | biological_process | coenzyme A metabolic process |
A | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
A | 0050661 | molecular_function | NADP binding |
B | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
B | 0005789 | cellular_component | endoplasmic reticulum membrane |
B | 0008299 | biological_process | isoprenoid biosynthetic process |
B | 0015936 | biological_process | coenzyme A metabolic process |
B | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
B | 0050661 | molecular_function | NADP binding |
C | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
C | 0005789 | cellular_component | endoplasmic reticulum membrane |
C | 0008299 | biological_process | isoprenoid biosynthetic process |
C | 0015936 | biological_process | coenzyme A metabolic process |
C | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
C | 0050661 | molecular_function | NADP binding |
D | 0004420 | molecular_function | hydroxymethylglutaryl-CoA reductase (NADPH) activity |
D | 0005789 | cellular_component | endoplasmic reticulum membrane |
D | 0008299 | biological_process | isoprenoid biosynthetic process |
D | 0015936 | biological_process | coenzyme A metabolic process |
D | 0016616 | molecular_function | oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor |
D | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 23 |
Details | BINDING SITE FOR RESIDUE 8HI B 1 |
Chain | Residue |
A | GLU559 |
A | ASN755 |
A | LEU853 |
A | ALA856 |
A | LEU857 |
B | ARG590 |
B | MET657 |
B | SER661 |
B | SER684 |
B | ASN686 |
B | ASP690 |
A | GLY560 |
B | LYS691 |
B | LYS692 |
B | HOH905 |
B | HOH989 |
A | CYS561 |
A | ALA564 |
A | SER565 |
A | ARG568 |
A | LYS735 |
A | ALA751 |
A | HIS752 |
site_id | AC2 |
Number of Residues | 22 |
Details | BINDING SITE FOR RESIDUE 8HI A 2 |
Chain | Residue |
A | ARG590 |
A | MET657 |
A | SER661 |
A | SER684 |
A | ASN686 |
A | ASP690 |
A | LYS691 |
A | LYS692 |
A | HOH878 |
A | HOH976 |
B | GLU559 |
B | GLY560 |
B | CYS561 |
B | ALA564 |
B | SER565 |
B | ARG568 |
B | LYS735 |
B | ALA751 |
B | HIS752 |
B | ASN755 |
B | LEU853 |
B | ALA856 |
site_id | AC3 |
Number of Residues | 21 |
Details | BINDING SITE FOR RESIDUE 8HI D 3 |
Chain | Residue |
C | GLU559 |
C | CYS561 |
C | ALA564 |
C | SER565 |
C | ARG568 |
C | LYS735 |
C | ALA751 |
C | HIS752 |
C | ASN755 |
C | LEU853 |
C | ALA856 |
C | LEU857 |
D | ARG590 |
D | SER661 |
D | SER684 |
D | ASN686 |
D | ASP690 |
D | LYS691 |
D | LYS692 |
D | HOH891 |
D | HOH989 |
site_id | AC4 |
Number of Residues | 22 |
Details | BINDING SITE FOR RESIDUE 8HI C 4 |
Chain | Residue |
C | ARG590 |
C | SER661 |
C | SER684 |
C | ASN686 |
C | ASP690 |
C | LYS691 |
C | LYS692 |
C | HOH879 |
C | HOH957 |
C | HOH963 |
D | GLU559 |
D | GLY560 |
D | CYS561 |
D | ALA564 |
D | SER565 |
D | ARG568 |
D | LYS735 |
D | ALA751 |
D | HIS752 |
D | ASN755 |
D | LEU853 |
D | ALA856 |
Functional Information from PROSITE/UniProt
site_id | PS00066 |
Number of Residues | 15 |
Details | HMG_COA_REDUCTASE_1 Hydroxymethylglutaryl-coenzyme A reductases signature 1. RfQSrSGDaMGmNmI |
Chain | Residue | Details |
A | ARG646-ILE660 |
site_id | PS00318 |
Number of Residues | 8 |
Details | HMG_COA_REDUCTASE_2 Hydroxymethylglutaryl-coenzyme A reductases signature 2. IGtVGGGT |
Chain | Residue | Details |
A | ILE802-THR809 |
site_id | PS01192 |
Number of Residues | 14 |
Details | HMG_COA_REDUCTASE_3 Hydroxymethylglutaryl-coenzyme A reductases signature 3. ALaAghLvKSHMiH |
Chain | Residue | Details |
A | ALA856-HIS869 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 12 |
Details | ACT_SITE: Charge relay system => ECO:0000303|PubMed:10698924, ECO:0000303|PubMed:11349148 |
Chain | Residue | Details |
A | GLU559 | |
D | GLU559 | |
D | LYS691 | |
D | ASP767 | |
A | LYS691 | |
A | ASP767 | |
B | GLU559 | |
B | LYS691 | |
B | ASP767 | |
C | GLU559 | |
C | LYS691 | |
C | ASP767 |
site_id | SWS_FT_FI2 |
Number of Residues | 4 |
Details | ACT_SITE: Proton donor => ECO:0000255|PROSITE-ProRule:PRU10003 |
Chain | Residue | Details |
A | HIS866 | |
B | HIS866 | |
C | HIS866 | |
D | HIS866 |
site_id | SWS_FT_FI3 |
Number of Residues | 24 |
Details | BINDING: BINDING => ECO:0000269|PubMed:11349148, ECO:0007744|PDB:1DQA |
Chain | Residue | Details |
A | SER565 | |
B | VAL720 | |
B | SER865 | |
B | ASN870 | |
C | SER565 | |
C | SER626 | |
C | ASP653 | |
C | VAL720 | |
C | SER865 | |
C | ASN870 | |
D | SER565 | |
A | SER626 | |
D | SER626 | |
D | ASP653 | |
D | VAL720 | |
D | SER865 | |
D | ASN870 | |
A | ASP653 | |
A | VAL720 | |
A | SER865 | |
A | ASN870 | |
B | SER565 | |
B | SER626 | |
B | ASP653 |
site_id | SWS_FT_FI4 |
Number of Residues | 4 |
Details | MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163 |
Chain | Residue | Details |
A | SER504 | |
B | SER504 | |
C | SER504 | |
D | SER504 |
site_id | SWS_FT_FI5 |
Number of Residues | 4 |
Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:P00347, ECO:0007744|PubMed:24275569 |
Chain | Residue | Details |
A | SER872 | |
B | SER872 | |
C | SER872 | |
D | SER872 |
Catalytic Information from CSA
site_id | CSA1 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
A | LYS691 | |
A | ASP767 |
site_id | CSA2 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
B | LYS691 | |
B | ASP767 |
site_id | CSA3 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
C | LYS691 | |
C | ASP767 |
site_id | CSA4 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
D | LYS691 | |
D | ASP767 |
site_id | CSA5 |
Number of Residues | 1 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
A | GLU559 |
site_id | CSA6 |
Number of Residues | 1 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
B | GLU559 |
site_id | CSA7 |
Number of Residues | 1 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
C | GLU559 |
site_id | CSA8 |
Number of Residues | 1 |
Details | Annotated By Reference To The Literature 1dqa |
Chain | Residue | Details |
D | GLU559 |
site_id | MCSA1 |
Number of Residues | 4 |
Details | M-CSA 93 |
Chain | Residue | Details |
A | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
A | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
A | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
A | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
site_id | MCSA2 |
Number of Residues | 4 |
Details | M-CSA 93 |
Chain | Residue | Details |
B | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
B | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
B | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
B | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
site_id | MCSA3 |
Number of Residues | 4 |
Details | M-CSA 93 |
Chain | Residue | Details |
C | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
C | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
C | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
C | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
site_id | MCSA4 |
Number of Residues | 4 |
Details | M-CSA 93 |
Chain | Residue | Details |
D | GLU559 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
D | LYS691 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
D | ASP767 | activator, electrostatic stabiliser, hydrogen bond acceptor |
D | HIS866 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |