2.230 Å
X-ray
2012-06-15
Min | Mean | Median | Standard Deviation | Max | Count | |
---|---|---|---|---|---|---|
pChEMBL: | 6.720 | 6.720 | 6.720 | 0.000 | 6.720 | 1 |
Name: | Bromodomain testis-specific protein |
---|---|
ID: | BRDT_HUMAN |
AC: | Q58F21 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
B | 100 % |
B-Factor: | 46.021 |
---|---|
Number of residues: | 21 |
Including | |
Standard Amino Acids: | 20 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 1 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
1.242 | 459.000 |
% Hydrophobic | % Polar |
---|---|
62.50 | 37.50 |
According to VolSite |
HET Code: | JQ1 |
---|---|
Formula: | C23H26ClN4O2S |
Molecular weight: | 457.996 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 42.55 % |
Polar Surface area: | 99.46 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 4 |
H-Bond Donors: | 1 |
Rings: | 4 |
Aromatic rings: | 3 |
Anionic atoms: | 0 |
Cationic atoms: | 1 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 5 |
X | Y | Z |
---|---|---|
12.7407 | 7.66919 | -52.5894 |
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 |
CAB | CZ3 | TRP- 50 | 3.79 | 0 | Hydrophobic |
CAC | CH2 | TRP- 50 | 3.46 | 0 | Hydrophobic |
CAA | CB | PRO- 51 | 4.45 | 0 | Hydrophobic |
SAR | CB | PRO- 51 | 3.94 | 0 | Hydrophobic |
CAK | CG | PRO- 51 | 3.7 | 0 | Hydrophobic |
CAA | CE1 | PHE- 52 | 3.72 | 0 | Hydrophobic |
CAA | CG2 | VAL- 56 | 3.66 | 0 | Hydrophobic |
CAB | CD1 | LEU- 61 | 4.16 | 0 | Hydrophobic |
CAC | CD2 | LEU- 61 | 4.1 | 0 | Hydrophobic |
CAE | CB | LEU- 61 | 3.87 | 0 | Hydrophobic |
CAF | CD2 | LEU- 61 | 4.25 | 0 | Hydrophobic |
SAR | CD1 | LEU- 61 | 3.91 | 0 | Hydrophobic |
CAE | CD2 | LEU- 63 | 3.52 | 0 | Hydrophobic |
CAM | CD2 | LEU- 63 | 4.2 | 0 | Hydrophobic |
NAP | ND2 | ASN- 109 | 3.23 | 156.46 | H-Bond (Protein Donor) |
CLAH | CB | ASP- 114 | 3.44 | 0 | Hydrophobic |
CAA | CG1 | ILE- 115 | 4.26 | 0 | Hydrophobic |
CAL | CB | ILE- 115 | 3.98 | 0 | Hydrophobic |
CAK | CD1 | ILE- 115 | 3.36 | 0 | Hydrophobic |
CAI | SD | MET- 118 | 3.75 | 0 | Hydrophobic |