2.600 Å
X-ray
2003-04-24
Name: | T-cell ecto-ADP-ribosyltransferase 2 |
---|---|
ID: | NAR2B_RAT |
AC: | P20974 |
Organism: | Rattus norvegicus |
Reign: | Eukaryota |
TaxID: | 10116 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 33.696 |
---|---|
Number of residues: | 43 |
Including | |
Standard Amino Acids: | 42 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.603 | 408.375 |
% Hydrophobic | % Polar |
---|---|
38.84 | 61.16 |
According to VolSite |
HET Code: | NAI |
---|---|
Formula: | C21H27N7O14P2 |
Molecular weight: | 663.425 g/mol |
DrugBank ID: | DB00157 |
Buried Surface Area: | 50.14 % |
Polar Surface area: | 342.9 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 19 |
H-Bond Donors: | 6 |
Rings: | 5 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 11 |
X | Y | Z |
---|---|---|
9.54314 | 35.046 | 8.44409 |
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 |
C2B | CD1 | LEU- 5 | 4.16 | 0 | Hydrophobic |
O2A | ND2 | ASN- 87 | 2.51 | 132.01 | H-Bond (Protein Donor) |
DuAr | CZ | ARG- 91 | 3.6 | 20.67 | Pi/Cation |
O1A | NH2 | ARG- 126 | 2.89 | 158.19 | H-Bond (Protein Donor) |
O1N | NH2 | ARG- 126 | 3.3 | 123.88 | H-Bond (Protein Donor) |
O1N | NH1 | ARG- 126 | 2.62 | 149.5 | H-Bond (Protein Donor) |
O1A | CZ | ARG- 126 | 3.71 | 0 | Ionic (Protein Cationic) |
O1N | CZ | ARG- 126 | 3.36 | 0 | Ionic (Protein Cationic) |
O7N | N | GLY- 127 | 3.1 | 167.18 | H-Bond (Protein Donor) |
N7N | O | GLY- 127 | 3.17 | 163.33 | H-Bond (Ligand Donor) |
C2D | CB | SER- 147 | 3.57 | 0 | Hydrophobic |
C4N | CB | SER- 149 | 4.05 | 0 | Hydrophobic |
C4D | CE1 | PHE- 160 | 4.38 | 0 | Hydrophobic |
C1D | CE1 | PHE- 160 | 3.81 | 0 | Hydrophobic |
C4N | CE2 | PHE- 160 | 3.98 | 0 | Hydrophobic |
O3B | O | HOH- 2134 | 2.61 | 147.48 | H-Bond (Protein Donor) |