scPDB - 4n3e entry

Protein Data Bank Entry:

PDB ID : 4n3e

Resolution :2.430 Å

Experimental Method : X-ray

Deposition Date : 2013-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenolic oxidative coupling protein
ID:	Q8H1L1_HYPPE
AC:	Q8H1L1
Organism:	Hypericum perforatum
Reign:	Eukaryota
TaxID:	65561
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	48 %
Z	20 %
b	32 %

Ligand binding site composition:

B-Factor:	40.840
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.842	972.000

% Hydrophobic	% Polar
43.06	56.94
According to VolSite

Ligand :

HET Code:	2AN
Formula:	C16H12NO3S
Molecular weight:	298.336 g/mol
DrugBank ID:	DB04474
Buried Surface Area:	51.52 %
Polar Surface area:	77.61 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
21.9988	7.4291	25.8625

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
C6	CB	HIS- 17	3.77	0	Hydrophobic	false
C4	CB	LYS- 21	4.45	0	Hydrophobic	false
C6	CD	LYS- 21	3.9	0	Hydrophobic	false
C12	CG	GLU- 46	4.09	0	Hydrophobic	false
O1	N	GLY- 47	2.62	122.47	H-Bond (Protein Donor)	false
C2	CB	ALA- 77	4.34	0	Hydrophobic	false
C15	CB	ALA- 77	3.45	0	Hydrophobic	false
C14	CB	ALA- 78	4.31	0	Hydrophobic	false
O3	N	GLY- 110	3.22	137.71	H-Bond (Protein Donor)	false