1.240 Å
X-ray
2013-02-05
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 5.050 | 6.200 | 6.240 | 0.630 | 6.850 | 6 |
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: | 6.909 |
---|---|
Number of residues: | 23 |
Including | |
Standard Amino Acids: | 21 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 1 |
Cofactors: | |
Metals: | NA |
Ligandability | Volume (Å3) |
---|---|
1.145 | 317.250 |
% Hydrophobic | % Polar |
---|---|
69.15 | 30.85 |
According to VolSite |
HET Code: | 1K0 |
---|---|
Formula: | C20H22N2O5 |
Molecular weight: | 370.399 g/mol |
DrugBank ID: | DB12000 |
Buried Surface Area: | 37.5 % |
Polar Surface area: | 89.38 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 6 |
H-Bond Donors: | 2 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 0 |
Cationic atoms: | 0 |
Rule of Five Violation: | 0 |
Rotatable Bonds: | 6 |
X | Y | Z |
---|---|---|
-13.0119 | -7.2597 | 3.04919 |
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 | CZ3 | TRP- 81 | 3.78 | 0 | Hydrophobic |
C1 | CB | PRO- 82 | 4.21 | 0 | Hydrophobic |
C3 | CB | PRO- 82 | 3.71 | 0 | Hydrophobic |
C5 | CE1 | PHE- 83 | 3.54 | 0 | Hydrophobic |
C5 | CG2 | VAL- 87 | 3.7 | 0 | Hydrophobic |
C4 | CG2 | VAL- 87 | 3.81 | 0 | Hydrophobic |
C1 | CD1 | LEU- 92 | 4.02 | 0 | Hydrophobic |
C20 | CD1 | LEU- 92 | 3.58 | 0 | Hydrophobic |
C9 | CD1 | LEU- 94 | 4.39 | 0 | Hydrophobic |
C10 | CD2 | LEU- 94 | 3.9 | 0 | Hydrophobic |
N1 | OD1 | ASN- 140 | 2.91 | 152.03 | H-Bond (Ligand Donor) |
O5 | ND2 | ASN- 140 | 2.85 | 163.2 | H-Bond (Protein Donor) |
C17 | CB | ASP- 144 | 4.13 | 0 | Hydrophobic |
C5 | CD1 | ILE- 146 | 4.16 | 0 | Hydrophobic |
C6 | CG1 | ILE- 146 | 3.74 | 0 | Hydrophobic |
C18 | CG2 | ILE- 146 | 4.2 | 0 | Hydrophobic |
C4 | CD1 | ILE- 146 | 3.66 | 0 | Hydrophobic |