1.900 Å
X-ray
2005-05-19
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 8.360 | 8.740 | 8.740 | 0.380 | 9.110 | 2 |
Name: | Prothrombin |
---|---|
ID: | THRB_HUMAN |
AC: | P00734 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 3.4.21.5 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 23.258 |
---|---|
Number of residues: | 33 |
Including | |
Standard Amino Acids: | 33 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.063 | 475.875 |
% Hydrophobic | % Polar |
---|---|
46.10 | 53.90 |
According to VolSite |
HET Code: | 062 |
---|---|
Formula: | C26H26ClN4O4 |
Molecular weight: | 493.962 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 59.74 % |
Polar Surface area: | 122.74 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 3 |
Rings: | 5 |
Aromatic rings: | 3 |
Anionic atoms: | 1 |
Cationic atoms: | 2 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 5 |
X | Y | Z |
---|---|---|
16.8966 | -14.2199 | 22.1111 |
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 |
C26 | CZ | TYR- 60 | 3.81 | 0 | Hydrophobic |
C25 | CH2 | TRP- 60 | 3.42 | 0 | Hydrophobic |
C5 | CD2 | LEU- 99 | 4.24 | 0 | Hydrophobic |
C26 | CD2 | LEU- 99 | 3.94 | 0 | Hydrophobic |
CL1 | CB | ALA- 190 | 3.84 | 0 | Hydrophobic |
C42 | CB | ALA- 190 | 3.75 | 0 | Hydrophobic |
CL1 | CG1 | VAL- 213 | 3.59 | 0 | Hydrophobic |
C41 | CG1 | VAL- 213 | 3.62 | 0 | Hydrophobic |
N36 | O | SER- 214 | 3.05 | 164.85 | H-Bond (Ligand Donor) |
C5 | CB | TRP- 215 | 3.7 | 0 | Hydrophobic |
N54 | O | GLY- 216 | 2.98 | 151.72 | H-Bond (Ligand Donor) |
O63 | N | GLY- 216 | 3.1 | 166.03 | H-Bond (Protein Donor) |
C44 | SG | CYS- 220 | 4.35 | 0 | Hydrophobic |
CL1 | CZ | TYR- 228 | 4.03 | 0 | Hydrophobic |