scPDB - 3p6n entry

Protein Data Bank Entry:

PDB ID : 3p6n

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2010-10-11

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:	16.931
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.298	1542.375

% Hydrophobic	% Polar
59.74	40.26
According to VolSite

Ligand :

HET Code:	DSO
Formula:	C31H45N3O3S
Molecular weight:	539.772 g/mol
DrugBank ID:	DB03031
Buried Surface Area:	52.88 %
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

X	Y	Z
6.31637	-31.8073	-26.7413

Binding mode :

What is Poseview ?

2D View
3D View

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
C33	CZ	TYR- 29	3.81	0	Hydrophobic	false
C30	CD2	PHE- 87	4.34	0	Hydrophobic	false
C7	CZ	PHE- 87	4.13	0	Hydrophobic	false
C27	CE2	PHE- 87	3.88	0	Hydrophobic	false
C23	CB	PRO- 89	3.68	0	Hydrophobic	false
C15	CG	PRO- 89	3.63	0	Hydrophobic	false
C15	CG	PRO- 89	3.63	0	Hydrophobic	false
C11	CG	GLU- 91	4.39	0	Hydrophobic	false
C32	CB	ALA- 92	3.88	0	Hydrophobic	false
C7	CZ	TYR- 96	4.43	0	Hydrophobic	false
C27	CE2	TYR- 96	4.37	0	Hydrophobic	false
O38	OH	TYR- 96	2.59	129.7	H-Bond (Protein Donor)	false
C5	CG2	THR- 101	4.17	0	Hydrophobic	false
C28	CG2	THR- 185	4.36	0	Hydrophobic	false
C27	CE2	PHE- 193	4.07	0	Hydrophobic	false
C29	CE2	PHE- 193	4.13	0	Hydrophobic	false
C30	CD2	PHE- 193	4.46	0	Hydrophobic	false
C6	CD1	LEU- 244	4.48	0	Hydrophobic	false
C7	CD1	LEU- 244	4.13	0	Hydrophobic	false
C10	CD1	LEU- 244	4.35	0	Hydrophobic	false
C3	CG2	THR- 252	3.73	0	Hydrophobic	false
C2	CG1	VAL- 295	3.91	0	Hydrophobic	false
C4	CG2	ILE- 395	4	0	Hydrophobic	false
C30	CD1	ILE- 395	3.74	0	Hydrophobic	false
C2	CG2	VAL- 396	3.91	0	Hydrophobic	false