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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:

1re9

1.450 Å

X-ray

2003-11-06

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Camphor 5-monooxygenase
ID:CPXA_PSEPU
AC:P00183
Organism:Pseudomonas putida
Reign:Bacteria
TaxID:303
EC Number:1.14.15.1


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:21.654
Number of residues:34
Including
Standard Amino Acids: 33
Non Standard Amino Acids: 1
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.4791420.875

% Hydrophobic% Polar
58.1941.81
According to VolSite

Ligand :
1re9_1 Structure
HET Code: DSO
Formula: C31H45N3O3S
Molecular weight: 539.772 g/mol
DrugBank ID: DB03031
Buried Surface Area:55.89 %
Polar Surface area: 86.88 Å2
Number of
H-Bond Acceptors: 4
H-Bond Donors: 2
Rings: 6
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 2
Rotatable Bonds: 13

Mass center Coordinates

XYZ
26.895232.510220.1253


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
C12CBTYR- 194.360Hydrophobic
C33CZTYR- 193.860Hydrophobic
C10CZPHE- 774.210Hydrophobic
C4CZPHE- 774.390Hydrophobic
C28CE2PHE- 773.560Hydrophobic
C32CBALA- 824.310Hydrophobic
C4CZTYR- 864.370Hydrophobic
C27CE2TYR- 864.410Hydrophobic
O38OHTYR- 862.65133.67H-Bond
(Protein Donor)
C4CG2THR- 914.170Hydrophobic
C20CBPRO- 1773.870Hydrophobic
C19CBPRO- 1773.810Hydrophobic
C27CE2PHE- 1833.960Hydrophobic
C31CD2PHE- 1834.060Hydrophobic
C30CE2PHE- 1833.740Hydrophobic
C4CD1LEU- 2344.10Hydrophobic
C7CD1LEU- 2344.270Hydrophobic
C6CG2THR- 2423.750Hydrophobic
C8CG1VAL- 2853.720Hydrophobic
C10CG2ILE- 3853.990Hydrophobic
C30CD1ILE- 3853.730Hydrophobic
C32CD1ILE- 3853.30Hydrophobic
C10CG2VAL- 3863.990Hydrophobic