Å
NMR
2005-01-18
Name: | Sulfite reductase [NADPH] flavoprotein alpha-component |
---|---|
ID: | CYSJ_ECOLI |
AC: | P38038 |
Organism: | Escherichia coli |
Reign: | Bacteria |
TaxID: | 83333 |
EC Number: | / |
Chain Name: | Percentage of Residues within binding site |
---|---|
A | 100 % |
B-Factor: | 0.000 |
---|---|
Number of residues: | 32 |
Including | |
Standard Amino Acids: | 32 |
Non Standard Amino Acids: | 0 |
Water Molecules: | 0 |
Cofactors: | |
Metals: |
Ligandability | Volume (Å3) |
---|---|
0.246 | 337.500 |
% Hydrophobic | % Polar |
---|---|
42.00 | 58.00 |
According to VolSite |
HET Code: | FMN |
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Formula: | C17H19N4O9P |
Molecular weight: | 454.328 g/mol |
DrugBank ID: | DB03247 |
Buried Surface Area: | 63.47 % |
Polar Surface area: | 217.05 Å2 |
Number of | |
---|---|
H-Bond Acceptors: | 12 |
H-Bond Donors: | 4 |
Rings: | 3 |
Aromatic rings: | 1 |
Anionic atoms: | 2 |
Cationic atoms: | 0 |
Rule of Five Violation: | 1 |
Rotatable Bonds: | 7 |
X | Y | Z |
---|---|---|
7.61768 | 13.8966 | 0.365548 |
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 |
C8M | CG | GLN- 70 | 4.43 | 0 | Hydrophobic |
O1P | N | GLN- 70 | 2.76 | 163.03 | H-Bond (Protein Donor) |
O5' | OG1 | THR- 71 | 3.46 | 137.86 | H-Bond (Protein Donor) |
O1P | N | THR- 71 | 3.38 | 161.36 | H-Bond (Protein Donor) |
O2P | OG1 | THR- 71 | 2.66 | 147.56 | H-Bond (Protein Donor) |
O2P | N | THR- 71 | 3.16 | 134.67 | H-Bond (Protein Donor) |
O2P | N | GLY- 72 | 2.8 | 177.45 | H-Bond (Protein Donor) |
O5' | ND2 | ASN- 73 | 3.11 | 158.92 | H-Bond (Protein Donor) |
O2P | N | ASN- 73 | 2.72 | 158.71 | H-Bond (Protein Donor) |
O3P | N | ALA- 74 | 3.32 | 143.23 | H-Bond (Protein Donor) |
C5' | CB | SER- 116 | 3.9 | 0 | Hydrophobic |
O3' | O | LEU- 152 | 3.27 | 129.63 | H-Bond (Ligand Donor) |
C5' | CB | LEU- 152 | 3.79 | 0 | Hydrophobic |
N1 | N | ASP- 154 | 3.38 | 120.33 | H-Bond (Protein Donor) |
O2 | N | ASP- 154 | 2.79 | 156.73 | H-Bond (Protein Donor) |
C2' | CB | ASP- 154 | 4.37 | 0 | Hydrophobic |
N3 | O | PHE- 159 | 2.8 | 148.91 | H-Bond (Ligand Donor) |
O2 | N | CYS- 161 | 2.79 | 170.48 | H-Bond (Protein Donor) |