1.790 Å
X-ray
2010-05-05
Name: | Nickel-binding periplasmic protein |
---|---|
ID: | NIKA_ECOLI |
AC: | P33590 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 13.470 |
---|---|
Number of residues: | 24 |
Including | |
Standard Amino Acids: | 22 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | |
Metals: | FE |
Ligandability | Volume (Å3) |
---|---|
0.065 | 823.500 |
% Hydrophobic | % Polar |
---|---|
35.25 | 64.75 |
According to VolSite |
HET Code: | BHZ |
---|---|
Formula: | C20H23N2O5 |
Molecular weight: | 371.407 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 52.15 % |
Polar Surface area: | 108.17 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 2 |
Rings: | 2 |
Aromatic rings: | 2 |
Anionic atoms: | 2 |
Cationic atoms: | 1 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 11 |
X | Y | Z |
---|---|---|
2.06222 | -5.34833 | 33.9367 |
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 |
C12 | CD2 | TYR- 22 | 3.73 | 0 | Hydrophobic |
C13 | CB | TYR- 22 | 4.35 | 0 | Hydrophobic |
C19 | CE | MET- 27 | 4.36 | 0 | Hydrophobic |
C5 | SD | MET- 27 | 3.81 | 0 | Hydrophobic |
C16 | CD | ARG- 97 | 3.91 | 0 | Hydrophobic |
C19 | CH2 | TRP- 100 | 3.66 | 0 | Hydrophobic |
C9 | CD2 | TRP- 100 | 3.7 | 0 | Hydrophobic |
O20 | CZ | ARG- 137 | 3.66 | 0 | Ionic (Protein Cationic) |
O21 | CZ | ARG- 137 | 3.69 | 0 | Ionic (Protein Cationic) |
O20 | NE | ARG- 137 | 2.81 | 173.69 | H-Bond (Protein Donor) |
O21 | NH2 | ARG- 137 | 2.88 | 174.8 | H-Bond (Protein Donor) |
C7 | CD2 | TRP- 398 | 3.49 | 0 | Hydrophobic |
C9 | CH2 | TRP- 398 | 4.11 | 0 | Hydrophobic |
C2 | CB | TRP- 398 | 3.27 | 0 | Hydrophobic |
C4 | CB | THR- 490 | 4.3 | 0 | Hydrophobic |
O6 | FE | FE- 503 | 2.01 | 0 | Metal Acceptor |
O21 | FE | FE- 503 | 2.11 | 0 | Metal Acceptor |
O22 | FE | FE- 503 | 2.19 | 0 | Metal Acceptor |