scPDB - 3oia entry

Protein Data Bank Entry:

PDB ID : 3oia

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2010-08-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	100 %

Ligand binding site composition:

B-Factor:	16.215
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.656	590.625

% Hydrophobic	% Polar
62.86	37.14
According to VolSite

Ligand :

HET Code:	A31
Formula:	C44H76N6O8S
Molecular weight:	849.175 g/mol
DrugBank ID:	-
Buried Surface Area:	52 %
Polar Surface area:	210.51 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	6
Rings:	6
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	33

Mass center Coordinates

X	Y	Z
4.7687	31.0155	24.7439

Binding mode :

What is Poseview ?

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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

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C20	CE1	TYR- 29	4.35	0	Hydrophobic	false
C25	CD1	TYR- 29	3.63	0	Hydrophobic	false
C15	CE2	PHE- 87	4.1	0	Hydrophobic	false
C7	CZ	PHE- 87	4.25	0	Hydrophobic	false
C7	CZ	TYR- 96	4.43	0	Hydrophobic	false
C15	CE2	TYR- 96	4.28	0	Hydrophobic	false
O13	OH	TYR- 96	2.62	128.73	H-Bond (Protein Donor)	false
C10	CG2	THR- 101	4.12	0	Hydrophobic	false
C16	CG2	THR- 185	3.93	0	Hydrophobic	false
C20	CG	PRO- 187	3.93	0	Hydrophobic	false
C27	CG	PRO- 187	4.33	0	Hydrophobic	false
C19	CD1	PHE- 193	4.1	0	Hydrophobic	false
C17	CE1	PHE- 193	3.45	0	Hydrophobic	false
C6	CD1	LEU- 244	4.28	0	Hydrophobic	false
C7	CD1	LEU- 244	4.04	0	Hydrophobic	false
C9	CD1	LEU- 244	4.46	0	Hydrophobic	false
C4	CG2	THR- 252	3.73	0	Hydrophobic	false
C3	CG1	VAL- 295	3.88	0	Hydrophobic	false
C2	CG2	ILE- 395	4.03	0	Hydrophobic	false
C19	CD1	ILE- 395	4.09	0	Hydrophobic	false
C4	CG2	VAL- 396	3.95	0	Hydrophobic	false