2.400 Å
X-ray
2010-08-04
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 |
---|---|
C | 83 % |
D | 17 % |
B-Factor: | 38.250 |
---|---|
Number of residues: | 42 |
Including | |
Standard Amino Acids: | 41 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.263 | 833.625 |
% Hydrophobic | % Polar |
---|---|
56.28 | 43.72 |
According to VolSite |
HET Code: | LPN |
---|---|
Formula: | C35H42Cl3N2O4 |
Molecular weight: | 661.078 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 67.19 % |
Polar Surface area: | 64.61 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 1 |
Rings: | 5 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 14 |
X | Y | Z |
---|---|---|
-7.57302 | -15.4731 | -9.94641 |
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 |
C39 | CG | GLN- 19 | 4.42 | 0 | Hydrophobic |
C42 | CB | GLN- 19 | 4.21 | 0 | Hydrophobic |
C44 | CB | TYR- 20 | 3.81 | 0 | Hydrophobic |
C42 | CG2 | VAL- 36 | 4.27 | 0 | Hydrophobic |
C44 | CG2 | VAL- 36 | 3.91 | 0 | Hydrophobic |
C32 | CG1 | VAL- 36 | 3.86 | 0 | Hydrophobic |
N28 | OD1 | ASP- 38 | 3.4 | 147.18 | H-Bond (Ligand Donor) |
N28 | OD2 | ASP- 38 | 3.41 | 159.15 | H-Bond (Ligand Donor) |
N28 | OD1 | ASP- 38 | 3.4 | 0 | Ionic (Ligand Cationic) |
N28 | OD2 | ASP- 38 | 3.41 | 0 | Ionic (Ligand Cationic) |
C31 | CB | ASP- 38 | 4.28 | 0 | Hydrophobic |
C18 | CB | SER- 41 | 4.2 | 0 | Hydrophobic |
C22 | CB | SER- 41 | 4.32 | 0 | Hydrophobic |
CL1 | CB | TRP- 45 | 4.47 | 0 | Hydrophobic |
C8 | CB | TRP- 45 | 4.06 | 0 | Hydrophobic |
C4 | CG | PRO- 47 | 3.78 | 0 | Hydrophobic |
CL1 | CG | PRO- 47 | 3.8 | 0 | Hydrophobic |
C14 | CD1 | LEU- 81 | 3.87 | 0 | Hydrophobic |
C8 | CG1 | VAL- 88 | 4.38 | 0 | Hydrophobic |
CL1 | CG2 | VAL- 111 | 3.48 | 0 | Hydrophobic |
C4 | CE | MET- 114 | 3.87 | 0 | Hydrophobic |
C8 | CE | MET- 114 | 3.73 | 0 | Hydrophobic |
C2 | CE | MET- 114 | 3.4 | 0 | Hydrophobic |
CL36 | CG | PRO- 118 | 3.98 | 0 | Hydrophobic |
CL9 | CE1 | PHE- 119 | 3.92 | 0 | Hydrophobic |
CL36 | CD1 | PHE- 119 | 3.66 | 0 | Hydrophobic |
C12 | CE1 | PHE- 119 | 3.89 | 0 | Hydrophobic |
C37 | CB | ALA- 122 | 3.83 | 0 | Hydrophobic |
CL9 | CE2 | PHE- 124 | 3.74 | 0 | Hydrophobic |
C32 | CZ | PHE- 124 | 3.89 | 0 | Hydrophobic |
C34 | CZ | PHE- 124 | 3.39 | 0 | Hydrophobic |
CL9 | CG1 | VAL- 127 | 4.42 | 0 | Hydrophobic |
C12 | CG1 | VAL- 127 | 4.14 | 0 | Hydrophobic |
C16 | CG1 | VAL- 127 | 4.19 | 0 | Hydrophobic |
C31 | CG2 | VAL- 127 | 3.91 | 0 | Hydrophobic |
N28 | OD1 | ASP- 226 | 3.94 | 0 | Ionic (Ligand Cationic) |
N28 | OD2 | ASP- 226 | 3.39 | 0 | Ionic (Ligand Cationic) |
N28 | OD2 | ASP- 226 | 3.39 | 160.81 | H-Bond (Ligand Donor) |
C40 | CB | SER- 230 | 4.21 | 0 | Hydrophobic |