1.950 Å
X-ray
2014-09-11
Name: | NPH1-1 |
---|---|
ID: | O49003_AVESA |
AC: | O49003 |
Organism: | Avena sativa |
Reign: | Eukaryota |
TaxID: | 4498 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 91 % |
B | 9 % |
B-Factor: | 23.318 |
---|---|
Number of residues: | 36 |
Including | |
Standard Amino Acids: | 34 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | FMN |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.542 | 1971.000 |
% Hydrophobic | % Polar |
---|---|
36.30 | 63.70 |
According to VolSite |
HET Code: | FMN |
---|---|
Formula: | C17H19N4O9P |
Molecular weight: | 454.328 g/mol |
DrugBank ID: | DB03247 |
Buried Surface Area: | 76.53 % |
Polar Surface area: | 217.05 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
-2.98458 | 8.46855 | -0.775258 |
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 |
C6 | CG2 | VAL- 416 | 3.49 | 0 | Hydrophobic |
C7M | CG2 | THR- 418 | 3.36 | 0 | Hydrophobic |
O2' | OD1 | ASN- 449 | 2.89 | 155.79 | H-Bond (Ligand Donor) |
C9A | CB | CYS- 450 | 3.82 | 0 | Hydrophobic |
C2' | CB | CYS- 450 | 4.36 | 0 | Hydrophobic |
C6 | SG | CYS- 450 | 3.63 | 0 | Hydrophobic |
C2' | CB | ARG- 451 | 4.29 | 0 | Hydrophobic |
O3P | NH1 | ARG- 451 | 3.49 | 166.29 | H-Bond (Protein Donor) |
O2 | NE2 | GLN- 454 | 3.29 | 153.82 | H-Bond (Protein Donor) |
O4' | NE2 | GLN- 454 | 2.65 | 170.57 | H-Bond (Protein Donor) |
C5' | CG1 | VAL- 463 | 3.82 | 0 | Hydrophobic |
C1' | CG2 | ILE- 466 | 3.84 | 0 | Hydrophobic |
C4' | CG2 | ILE- 466 | 4.43 | 0 | Hydrophobic |
C5' | CB | ARG- 467 | 3.8 | 0 | Hydrophobic |
O5' | NH1 | ARG- 467 | 2.85 | 147.19 | H-Bond (Protein Donor) |
C3' | CD1 | ILE- 470 | 4.46 | 0 | Hydrophobic |
C8M | CD1 | ILE- 470 | 3.86 | 0 | Hydrophobic |
O2 | ND2 | ASN- 482 | 3 | 146.87 | H-Bond (Protein Donor) |
N3 | OD1 | ASN- 482 | 2.84 | 177.26 | H-Bond (Ligand Donor) |
O4 | ND2 | ASN- 492 | 3.34 | 132.65 | H-Bond (Protein Donor) |
C8 | CD1 | LEU- 496 | 3.78 | 0 | Hydrophobic |
C7M | CB | PHE- 509 | 3.8 | 0 | Hydrophobic |
C8M | CB | PHE- 509 | 4 | 0 | Hydrophobic |
O4 | NE2 | GLN- 513 | 3.12 | 149.37 | H-Bond (Protein Donor) |