1.750 Å
X-ray
2011-12-08
Name: | Histo-blood group ABO system transferase |
---|---|
ID: | BGAT_HUMAN |
AC: | P16442 |
Organism: | Homo sapiens |
Reign: | Eukaryota |
TaxID: | 9606 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 20.071 |
---|---|
Number of residues: | 27 |
Including | |
Standard Amino Acids: | 24 |
Non Standard Amino Acids: | 1 |
Water Molecules: | 2 |
Cofactors: | |
Metals: | MN |
Ligandability | Volume (Å3) |
---|---|
0.297 | 337.500 |
% Hydrophobic | % Polar |
---|---|
56.00 | 44.00 |
According to VolSite |
HET Code: | 4GW |
---|---|
Formula: | C14H13N2O13P2S |
Molecular weight: | 511.271 g/mol |
DrugBank ID: | - |
Buried Surface Area: | 47.9 % |
Polar Surface area: | 285.81 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 13 |
H-Bond Donors: | 3 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 3 |
Cationic atoms: | 0 |
Rule of Five Violation: | 2 |
Rotatable Bonds: | 8 |
X | Y | Z |
---|---|---|
4.71166 | -51.6561 | -23.1929 |
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' | CB | PHE- 121 | 4.36 | 0 | Hydrophobic |
O2' | O | PHE- 121 | 2.59 | 171.7 | H-Bond (Ligand Donor) |
NAV | O | ILE- 123 | 2.81 | 165.01 | H-Bond (Ligand Donor) |
OAF | N | ILE- 123 | 2.88 | 163.46 | H-Bond (Protein Donor) |
C3' | CE1 | TYR- 126 | 3.62 | 0 | Hydrophobic |
C2' | CD1 | TYR- 126 | 3.58 | 0 | Hydrophobic |
OAG | OH | TYR- 126 | 2.58 | 132.18 | H-Bond (Protein Donor) |
CBD | CB | TRP- 181 | 3.72 | 0 | Hydrophobic |
SBB | CB | TRP- 181 | 3.49 | 0 | Hydrophobic |
C1' | CG1 | VAL- 184 | 4.5 | 0 | Hydrophobic |
O3' | N | VAL- 212 | 3.1 | 147.47 | H-Bond (Protein Donor) |
C2' | CG1 | VAL- 212 | 3.73 | 0 | Hydrophobic |
O3' | OD1 | ASP- 213 | 2.99 | 135.39 | H-Bond (Ligand Donor) |
OAN | MN | MN- 401 | 2.15 | 0 | Metal Acceptor |
O1 | MN | MN- 401 | 2.23 | 0 | Metal Acceptor |
O2' | O | HOH- 519 | 2.8 | 139.14 | H-Bond (Protein Donor) |