sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2009-12-22
| Name: | Macrophage migration inhibitory factor |
|---|---|
| ID: | MIF_HUMAN |
| AC: | P14174 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 5.3.2.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 79 % |
| C | 21 % |
| B-Factor: | 17.809 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.471 | 246.375 |
| % Hydrophobic | % Polar |
|---|---|
| 68.49 | 31.51 |
| According to VolSite | |
| HET Code: | ZEC |
|---|---|
| Formula: | C7H6N2O3S2 |
| Molecular weight: | 230.264 g/mol |
| DrugBank ID: | DB08765 |
| Buried Surface Area: | 76.28 % |
| Polar Surface area: | 129.9 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 34.4561 | -13.1318 | -7.65686 |
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 |
| S8 | CA | PRO- 1 | 4.25 | 0 | Hydrophobic |
| C2 | CE | MET- 2 | 4.12 | 0 | Hydrophobic |
| C7 | CB | MET- 2 | 4.42 | 0 | Hydrophobic |
| C3 | CB | HIS- 62 | 3.74 | 0 | Hydrophobic |
| N10 | N | ILE- 64 | 3.08 | 147.6 | H-Bond (Protein Donor) |
| C4 | CG1 | ILE- 64 | 4.02 | 0 | Hydrophobic |
| S8 | CZ | TYR- 95 | 3.72 | 0 | Hydrophobic |
| C7 | CB | TYR- 95 | 4.32 | 0 | Hydrophobic |
| O1 | OD1 | ASN- 97 | 2.61 | 158.76 | H-Bond (Ligand Donor) |
| C4 | CG | MET- 101 | 4.11 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 106 | 3.48 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 106 | 3.77 | 0 | Hydrophobic |
