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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:

4jx1

2.090 Å

X-ray

2013-03-27

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:16.741
Number of residues:20
Including
Standard Amino Acids: 17
Non Standard Amino Acids: 2
Water Molecules: 1
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.8741748.250

% Hydrophobic% Polar
54.8345.17
According to VolSite

Ligand :
4jx1_2 Structure
HET Code: CAH
Formula: C10H16O2
Molecular weight: 168.233 g/mol
DrugBank ID: DB02817
Buried Surface Area:64.86 %
Polar Surface area: 37.29 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 1
Rings: 2
Aromatic rings: 0
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 0

Mass center Coordinates

XYZ
-81.40235.883250.769833


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
C3CZPHE- 874.040Hydrophobic
C8CE1PHE- 874.280Hydrophobic
O2OHTYR- 963.48135.89H-Bond
(Protein Donor)
C3CZTYR- 964.440Hydrophobic
C3CG2THR- 1014.390Hydrophobic
C5CD1LEU- 2444.090Hydrophobic
C9CG2THR- 2524.330Hydrophobic
C8CG1VAL- 2954.060Hydrophobic
C9CG1VAL- 2953.980Hydrophobic
C8CBASP- 2974.340Hydrophobic
C8CG2ILE- 3954.210Hydrophobic
C10CG2ILE- 3954.260Hydrophobic