1.290 Å
X-ray
2011-04-19
Name: | Metallophosphoesterase MPPED2 |
---|---|
ID: | MPPD2_RAT |
AC: | B1WBP0 |
Organism: | Rattus norvegicus |
Reign: | Eukaryota |
TaxID: | 10116 |
EC Number: | 3.1 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 19.367 |
---|---|
Number of residues: | 31 |
Including | |
Standard Amino Acids: | 28 |
Non Standard Amino Acids: | 2 |
Water Molecules: | 1 |
Cofactors: | |
Metals: | MN MN |
Ligandability | Volume (Å3) |
---|---|
0.706 | 442.125 |
% Hydrophobic | % Polar |
---|---|
54.20 | 45.80 |
According to VolSite |
HET Code: | 5GP |
---|---|
Formula: | C10H12N5O8P |
Molecular weight: | 361.205 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 65.98 % |
Polar Surface area: | 217.22 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 11 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
-24.6638 | 8.87171 | 3.53017 |
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 |
O1P | ND2 | ASN- 117 | 2.68 | 147.84 | H-Bond (Protein Donor) |
O3P | NE2 | HIS- 118 | 2.64 | 168.32 | H-Bond (Protein Donor) |
C1' | CE2 | PHE- 183 | 4.46 | 0 | Hydrophobic |
DuAr | DuAr | PHE- 183 | 3.81 | 0 | Aromatic Face/Face |
N2 | OE1 | GLU- 226 | 3.04 | 162.61 | H-Bond (Ligand Donor) |
C2' | CD1 | ILE- 253 | 4.13 | 0 | Hydrophobic |
O3' | N | HIS- 254 | 2.89 | 154.96 | H-Bond (Protein Donor) |
O3' | OE1 | GLU- 255 | 2.62 | 158.27 | H-Bond (Ligand Donor) |
O2' | OE2 | GLU- 255 | 2.68 | 150.98 | H-Bond (Ligand Donor) |
O2' | OE1 | GLU- 255 | 3.06 | 138.29 | H-Bond (Ligand Donor) |
C5' | CE1 | PHE- 277 | 4.15 | 0 | Hydrophobic |
O2P | MN | MN- 444 | 2.11 | 0 | Metal Acceptor |
O6 | O | HOH- 522 | 2.77 | 162.47 | H-Bond (Protein Donor) |
O1P | MN | MN- 555 | 2.17 | 0 | Metal Acceptor |