1.650 Å
X-ray
2011-03-25
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 7.280 | 7.540 | 7.620 | 0.190 | 7.720 | 3 |
Name: | Bromodomain-containing protein 4 |
---|---|
ID: | BRD4_HUMAN |
AC: | O60885 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 17.823 |
---|---|
Number of residues: | 21 |
Including | |
Standard Amino Acids: | 20 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.218 | 340.875 |
% Hydrophobic | % Polar |
---|---|
68.32 | 31.68 |
According to VolSite |
HET Code: | WSH |
---|---|
Formula: | C25H21N5O2 |
Molecular weight: | 423.467 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 46.39 % |
Polar Surface area: | 81.4 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 5 |
H-Bond Donors: | 1 |
Rings: | 5 |
Aromatic rings: | 4 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 5 |
X | Y | Z |
---|---|---|
-11.1192 | -7.11059 | 2.39844 |
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 |
C1 | CB | PRO- 82 | 4.1 | 0 | Hydrophobic |
C19 | CG | PRO- 82 | 3.85 | 0 | Hydrophobic |
C24 | CB | PRO- 82 | 3.86 | 0 | Hydrophobic |
C1 | CE1 | PHE- 83 | 3.75 | 0 | Hydrophobic |
C24 | CG2 | VAL- 87 | 4.34 | 0 | Hydrophobic |
C1 | CG2 | VAL- 87 | 3.99 | 0 | Hydrophobic |
C21 | CD2 | LEU- 92 | 4.11 | 0 | Hydrophobic |
C12 | CB | LEU- 92 | 4.21 | 0 | Hydrophobic |
C10 | CD2 | LEU- 92 | 3.66 | 0 | Hydrophobic |
C23 | CD1 | LEU- 92 | 3.56 | 0 | Hydrophobic |
C6 | CD2 | LEU- 94 | 3.67 | 0 | Hydrophobic |
N2 | ND2 | ASN- 140 | 2.99 | 160.54 | H-Bond (Protein Donor) |
N3 | OD1 | ASN- 140 | 2.94 | 137.08 | H-Bond (Ligand Donor) |
C17 | CB | ASP- 145 | 3.97 | 0 | Hydrophobic |
C1 | CD1 | ILE- 146 | 4.04 | 0 | Hydrophobic |
C19 | CD1 | ILE- 146 | 3.45 | 0 | Hydrophobic |
C14 | CB | ILE- 146 | 3.78 | 0 | Hydrophobic |
C25 | CD1 | ILE- 146 | 4.12 | 0 | Hydrophobic |
C18 | SD | MET- 149 | 3.63 | 0 | Hydrophobic |