1.900 Å
X-ray
2010-09-07
Name: | Serine/threonine protein kinase |
---|---|
ID: | A5TY84_MYCTA |
AC: | A5TY84 |
Organism: | Mycobacterium tuberculosis |
Reign: | Bacteria |
TaxID: | 419947 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 45.001 |
---|---|
Number of residues: | 37 |
Including | |
Standard Amino Acids: | 36 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.563 | 783.000 |
% Hydrophobic | % Polar |
---|---|
44.83 | 55.17 |
According to VolSite |
HET Code: | AGS |
---|---|
Formula: | C10H14N5O12P3S |
Molecular weight: | 521.231 g/mol |
DrugBank ID: | DB02930 |
Buried Surface Area: | 61.7 % |
Polar Surface area: | 329.24 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 17 |
H-Bond Donors: | 5 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
8.59361 | 40.5191 | 11.0634 |
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 |
O2G | N | GLY- 21 | 3.02 | 165.7 | H-Bond (Protein Donor) |
O1B | N | MET- 22 | 2.93 | 157.99 | H-Bond (Protein Donor) |
O1B | N | SER- 23 | 2.99 | 143.32 | H-Bond (Protein Donor) |
C1' | CB | VAL- 25 | 4.06 | 0 | Hydrophobic |
C5' | CG2 | VAL- 25 | 3.99 | 0 | Hydrophobic |
O2B | NZ | LYS- 40 | 3.35 | 134.95 | H-Bond (Protein Donor) |
O1A | NZ | LYS- 40 | 2.72 | 134.67 | H-Bond (Protein Donor) |
O2B | NZ | LYS- 40 | 3.35 | 0 | Ionic (Protein Cationic) |
O1A | NZ | LYS- 40 | 2.72 | 0 | Ionic (Protein Cationic) |
N6 | O | GLU- 93 | 2.8 | 149.39 | H-Bond (Ligand Donor) |
N1 | N | VAL- 95 | 3.11 | 159.19 | H-Bond (Protein Donor) |
C2' | CG2 | THR- 99 | 3.94 | 0 | Hydrophobic |
O3G | NZ | LYS- 140 | 2.82 | 160.53 | H-Bond (Protein Donor) |
O3G | NZ | LYS- 140 | 2.82 | 0 | Ionic (Protein Cationic) |
C3' | CE | MET- 155 | 4.46 | 0 | Hydrophobic |