sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2013-07-12
| Name: | Angiotensin-converting enzyme |
|---|---|
| ID: | ACE_HUMAN |
| AC: | P12821 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.2.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 19.078 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.327 | 2234.250 |
| % Hydrophobic | % Polar |
|---|---|
| 37.61 | 62.39 |
| According to VolSite | |
| HET Code: | 1IU |
|---|---|
| Formula: | C19H28N8O5P |
| Molecular weight: | 479.450 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.58 % |
| Polar Surface area: | 231.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| -1.80464 | -16.9988 | -22.2227 |
Image generated by PoseView
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 |
| O | NE2 | GLN- 259 | 2.98 | 165.29 | H-Bond (Protein Donor) |
| OAF | NE2 | HIS- 331 | 2.88 | 177.53 | H-Bond (Protein Donor) |
| CAQ | CB | ALA- 332 | 4.46 | 0 | Hydrophobic |
| CAA | CB | ALA- 332 | 4.25 | 0 | Hydrophobic |
| CAN | CB | SER- 333 | 3.79 | 0 | Hydrophobic |
| NAD | O | ALA- 334 | 3.39 | 154.21 | H-Bond (Ligand Donor) |
| OAG | N | ALA- 334 | 2.77 | 154.8 | H-Bond (Protein Donor) |
| CAA | CG2 | THR- 358 | 4.24 | 0 | Hydrophobic |
| OAI | OE1 | GLU- 362 | 2.67 | 146.28 | H-Bond (Protein Donor) |
| NAS | OH | TYR- 369 | 2.68 | 163.53 | H-Bond (Protein Donor) |
| NAR | OH | TYR- 369 | 3.3 | 158.01 | H-Bond (Protein Donor) |
| CB | CZ | PHE- 435 | 4.02 | 0 | Hydrophobic |
| O | NZ | LYS- 489 | 2.84 | 152.73 | H-Bond (Protein Donor) |
| CAK | CG2 | THR- 496 | 3.84 | 0 | Hydrophobic |
| OAH | OH | TYR- 501 | 2.67 | 177.21 | H-Bond (Protein Donor) |
| CB | CD1 | TYR- 501 | 3.48 | 0 | Hydrophobic |
| OAI | ZN | ZN- 1620 | 2.51 | 0 | Metal Acceptor |
| OAH | ZN | ZN- 1620 | 1.99 | 0 | Metal Acceptor |
| NAT | O | HOH- 2168 | 3.1 | 154.22 | H-Bond (Ligand Donor) |
| NAV | O | HOH- 2170 | 3.09 | 162.84 | H-Bond (Ligand Donor) |
