2.700 Å
X-ray
2006-02-27
Name: | L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase |
---|---|
ID: | ADPPT_HUMAN |
AC: | Q9NRN7 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | 2.7.8 |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 88 % |
B | 12 % |
B-Factor: | 60.023 |
---|---|
Number of residues: | 41 |
Including | |
Standard Amino Acids: | 41 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.989 | 1312.875 |
% Hydrophobic | % Polar |
---|---|
39.07 | 60.93 |
According to VolSite |
HET Code: | COA |
---|---|
Formula: | C21H32N7O16P3S |
Molecular weight: | 763.502 g/mol |
DrugBank ID: | DB01992 |
Buried Surface Area: | 64.45 % |
Polar Surface area: | 426.11 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 21 |
H-Bond Donors: | 6 |
Rings: | 3 |
Aromatic rings: | 2 |
Anionic atoms: | 4 |
Cationic atoms: | 0 |
Rule of Five Violation: | 3 |
Rotatable Bonds: | 18 |
X | Y | Z |
---|---|---|
-29.2833 | 10.9981 | 15.2995 |
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 |
O7A | NH2 | ARG- 57 | 3.16 | 120.55 | H-Bond (Protein Donor) |
O8A | CZ | ARG- 57 | 3.83 | 0 | Ionic (Protein Cationic) |
O9A | CZ | ARG- 57 | 3.25 | 0 | Ionic (Protein Cationic) |
O9A | CZ | ARG- 96 | 3.7 | 0 | Ionic (Protein Cationic) |
N6A | O | LYS- 99 | 2.51 | 139.91 | H-Bond (Ligand Donor) |
C2B | CG | PRO- 102 | 3.76 | 0 | Hydrophobic |
N3A | ND2 | ASN- 118 | 3.09 | 143.58 | H-Bond (Protein Donor) |
C2B | CG1 | ILE- 119 | 4.5 | 0 | Hydrophobic |
C4B | CD1 | ILE- 119 | 4.13 | 0 | Hydrophobic |
O2A | OG | SER- 120 | 2.54 | 168.77 | H-Bond (Protein Donor) |
O1A | N | HIS- 121 | 2.69 | 166.78 | H-Bond (Protein Donor) |
O2A | NZ | LYS- 195 | 2.51 | 160.12 | H-Bond (Protein Donor) |
O2A | NZ | LYS- 195 | 2.51 | 0 | Ionic (Protein Cationic) |
CCP | CD | LYS- 195 | 4.27 | 0 | Hydrophobic |
N6A | O | GLY- 198 | 3.47 | 165.54 | H-Bond (Ligand Donor) |
C9P | CG | LEU- 201 | 3.46 | 0 | Hydrophobic |
O5A | N | ALA- 2156 | 2.73 | 155.6 | H-Bond (Protein Donor) |
CCP | CB | ALA- 2156 | 4.34 | 0 | Hydrophobic |