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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

5it1

2.100 Å

X-ray

2016-03-16

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Putative cytochrome P450
ID:Q70AS3_STRPE
AC:Q70AS3
Organism:Streptomyces peucetius
Reign:Bacteria
TaxID:1950
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
B91 %
C9 %


Ligand binding site composition:

B-Factor:45.248
Number of residues:33
Including
Standard Amino Acids: 32
Non Standard Amino Acids: 1
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.303513.000

% Hydrophobic% Polar
54.6145.39
According to VolSite

Ligand :
5it1_2 Structure
HET Code: 2OH
Formula: C15H16O2
Molecular weight: 228.286 g/mol
DrugBank ID: DB06973
Buried Surface Area:68.62 %
Polar Surface area: 40.46 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 2
Rings: 2
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 2

Mass center Coordinates

XYZ
56.7272-4.1661252.8219


Binding mode :
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Binding mode
BioSolveIT Image generated by PoseView
Protein
Binding Site
Ligand
Interaction pattern
hydrophobic (CA)
aromatic (CZ)
hydrogen bond acceptor (O)
hydrogen bond acceptor/donor (OG)
hydrogen bond donor (N)
positively ionized (NZ)
negatively ionized (OD1)
metal (ZN)

Legend:

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

Image generated using PoseView by BioSolveIT
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
C10CBPRO- 823.890Hydrophobic
C14CGPRO- 823.460Hydrophobic
C12CBSER- 864.150Hydrophobic
O2NE2GLN- 1773.37165.38H-Bond
(Protein Donor)
C14CBALA- 1803.890Hydrophobic
C9CBALA- 1814.070Hydrophobic
C8CBALA- 1813.880Hydrophobic
C8SDMET- 1874.150Hydrophobic
C7SDMET- 1874.10Hydrophobic
C7CEMET- 1873.620Hydrophobic
C5CD2LEU- 1893.880Hydrophobic
C3CD1LEU- 1934.110Hydrophobic
C12CG2THR- 2333.390Hydrophobic
C14CD1ILE- 2363.80Hydrophobic