2.800 Å
X-ray
2008-03-24
Name: | Neutrophil gelatinase-associated lipocalin |
---|---|
ID: | NGAL_HUMAN |
AC: | P80188 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 27.106 |
---|---|
Number of residues: | 29 |
Including | |
Standard Amino Acids: | 26 |
Non Standard Amino Acids: | 2 |
Water Molecules: | 1 |
Cofactors: | |
Metals: | FE NA |
Ligandability | Volume (Å3) |
---|---|
0.256 | 310.500 |
% Hydrophobic | % Polar |
---|---|
57.61 | 42.39 |
According to VolSite |
HET Code: | EB4 |
---|---|
Formula: | C30H27N3O15 |
Molecular weight: | 669.546 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 48.21 % |
Polar Surface area: | 287.57 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 15 |
H-Bond Donors: | 9 |
Rings: | 4 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
28.5249 | 79.2374 | 66.1133 |
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 | LEU- 70 | 4.14 | 0 | Hydrophobic |
O6 | NE1 | TRP- 79 | 3.49 | 144.79 | H-Bond (Protein Donor) |
C8 | CZ2 | TRP- 79 | 3.49 | 0 | Hydrophobic |
C8 | CD2 | LEU- 94 | 3.99 | 0 | Hydrophobic |
C11 | CB | TYR- 100 | 4.38 | 0 | Hydrophobic |
C17 | CD1 | LEU- 103 | 4.34 | 0 | Hydrophobic |
C11 | CD2 | LEU- 103 | 3.62 | 0 | Hydrophobic |
O4 | OH | TYR- 106 | 2.59 | 150.93 | H-Bond (Ligand Donor) |
C7 | CB | PHE- 123 | 3.61 | 0 | Hydrophobic |
C7 | CB | ALA- 125 | 3.84 | 0 | Hydrophobic |
C13 | CB | TYR- 132 | 3.6 | 0 | Hydrophobic |
O6 | NZ | LYS- 134 | 3.32 | 120.63 | H-Bond (Protein Donor) |
C1 | CD | LYS- 134 | 3.91 | 0 | Hydrophobic |
C10 | CG | LYS- 134 | 4.01 | 0 | Hydrophobic |
O6 | FE | FE- 179 | 2.75 | 0 | Metal Acceptor |
O4 | FE | FE- 179 | 2.31 | 0 | Metal Acceptor |
O5 | FE | FE- 179 | 2.28 | 0 | Metal Acceptor |
O3 | FE | FE- 179 | 1.93 | 0 | Metal Acceptor |
O1 | FE | FE- 179 | 2.1 | 0 | Metal Acceptor |
O2 | FE | FE- 179 | 2.31 | 0 | Metal Acceptor |
O7 | O | HOH- 185 | 2.84 | 179.97 | H-Bond (Protein Donor) |