2.400 Å
X-ray
2007-06-06
Name: | Cytochrome P450 |
---|---|
ID: | Q83WG3_9ACTN |
AC: | Q83WG3 |
Organism: | Streptomyces sp. TP-A0274 |
Reign: | Bacteria |
TaxID: | 171258 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 17.795 |
---|---|
Number of residues: | 37 |
Including | |
Standard Amino Acids: | 29 |
Non Standard Amino Acids: | 2 |
Water Molecules: | 6 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.792 | 891.000 |
% Hydrophobic | % Polar |
---|---|
64.39 | 35.61 |
According to VolSite |
HET Code: | CRR |
---|---|
Formula: | C22H13N3O4 |
Molecular weight: | 383.356 g/mol |
DrugBank ID: | DB07588 |
Buried Surface Area: | 78.14 % |
Polar Surface area: | 127.63 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 3 |
Rings: | 5 |
Aromatic rings: | 5 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 4 |
X | Y | Z |
---|---|---|
-9.29362 | -1.69483 | -25.0003 |
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 |
O37 | NH2 | ARG- 67 | 2.96 | 134.34 | H-Bond (Protein Donor) |
C3 | CG1 | VAL- 94 | 4.13 | 0 | Hydrophobic |
C2 | CG2 | VAL- 94 | 4.31 | 0 | Hydrophobic |
C17 | CG1 | VAL- 99 | 4.41 | 0 | Hydrophobic |
C1 | CD1 | LEU- 182 | 4.42 | 0 | Hydrophobic |
N3 | OE1 | GLN- 183 | 3.01 | 150.09 | H-Bond (Ligand Donor) |
C2 | CB | ALA- 185 | 4.12 | 0 | Hydrophobic |
O39 | OG | SER- 186 | 2.69 | 162.53 | H-Bond (Protein Donor) |
C20 | CB | SER- 186 | 3.95 | 0 | Hydrophobic |
O39 | N | THR- 187 | 2.91 | 161.88 | H-Bond (Protein Donor) |
C16 | CB | ALA- 254 | 3.95 | 0 | Hydrophobic |
C15 | CG2 | THR- 258 | 4.39 | 0 | Hydrophobic |
C13 | CG1 | VAL- 301 | 4.15 | 0 | Hydrophobic |
C14 | CG2 | VAL- 301 | 3.79 | 0 | Hydrophobic |
O37 | N | THR- 305 | 3.22 | 149.54 | H-Bond (Protein Donor) |
C13 | CG1 | VAL- 402 | 4.36 | 0 | Hydrophobic |
N2 | O | HOH- 644 | 3.2 | 145.79 | H-Bond (Ligand Donor) |