2.900 Å
X-ray
2006-02-15
Name: | Renin |
---|---|
ID: | RENI_HUMAN |
AC: | P00797 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 3.4.23.15 |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 36.743 |
---|---|
Number of residues: | 45 |
Including | |
Standard Amino Acids: | 45 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.253 | 1478.250 |
% Hydrophobic | % Polar |
---|---|
51.60 | 48.40 |
According to VolSite |
HET Code: | 4LG |
---|---|
Formula: | C33H38N3O7 |
Molecular weight: | 588.671 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 67.95 % |
Polar Surface area: | 105.07 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 7 |
H-Bond Donors: | 1 |
Rings: | 5 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 15 |
X | Y | Z |
---|---|---|
-19.8783 | 79.4776 | 124.107 |
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
Ligand | Protein | Interaction | |||
---|---|---|---|---|---|
Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
C19 | CD1 | TYR- 15 | 4.46 | 0 | Hydrophobic |
N2 | OD1 | ASP- 33 | 3.25 | 132.45 | H-Bond (Ligand Donor) |
N2 | OD2 | ASP- 33 | 2.65 | 166.1 | H-Bond (Ligand Donor) |
N2 | OD1 | ASP- 33 | 3.25 | 0 | Ionic (Ligand Cationic) |
N2 | OD2 | ASP- 33 | 2.65 | 0 | Ionic (Ligand Cationic) |
C27 | CB | SER- 36 | 3.76 | 0 | Hydrophobic |
C31 | CE3 | TRP- 40 | 3.45 | 0 | Hydrophobic |
C32 | CB | TRP- 40 | 3.43 | 0 | Hydrophobic |
C7 | CG | PRO- 42 | 3.44 | 0 | Hydrophobic |
C33 | CG2 | VAL- 83 | 4.05 | 0 | Hydrophobic |
C33 | CG2 | VAL- 106 | 3.35 | 0 | Hydrophobic |
C3 | SD | MET- 109 | 3.67 | 0 | Hydrophobic |
C8 | CE | MET- 109 | 3.39 | 0 | Hydrophobic |
C13 | CG | PRO- 113 | 3.6 | 0 | Hydrophobic |
C1 | CD2 | PHE- 114 | 4.18 | 0 | Hydrophobic |
C4 | CD2 | PHE- 114 | 3.49 | 0 | Hydrophobic |
C2 | CD2 | PHE- 114 | 3.45 | 0 | Hydrophobic |
C2 | CB | PHE- 114 | 3.76 | 0 | Hydrophobic |
C5 | CB | ALA- 117 | 3.65 | 0 | Hydrophobic |
C12 | CB | ALA- 117 | 4.1 | 0 | Hydrophobic |
C1 | CE2 | PHE- 119 | 3.39 | 0 | Hydrophobic |
C17 | CZ | PHE- 119 | 4.36 | 0 | Hydrophobic |
C1 | CG2 | VAL- 122 | 3.35 | 0 | Hydrophobic |
C27 | CG1 | VAL- 122 | 4.38 | 0 | Hydrophobic |
N2 | OD1 | ASP- 219 | 2.74 | 168.36 | H-Bond (Ligand Donor) |
N2 | OD1 | ASP- 219 | 2.74 | 0 | Ionic (Ligand Cationic) |
N2 | OD2 | ASP- 219 | 3.09 | 0 | Ionic (Ligand Cationic) |
C19 | CB | SER- 223 | 4.14 | 0 | Hydrophobic |
C19 | CB | ALA- 310 | 3.97 | 0 | Hydrophobic |