scPDB - 4qjq entry

Protein Data Bank Entry:

PDB ID : 4qjq

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2014-06-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactoperoxidase
ID:	A3F9D6_CAPHI
AC:	A3F9D6
Organism:	Capra hircus
Reign:	Eukaryota
TaxID:	9925
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	46.956
Number of residues:	18
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.066	1245.375

% Hydrophobic	% Polar
42.55	57.45
According to VolSite

Ligand :

HET Code:	OTR
Formula:	C8H12NO2
Molecular weight:	154.186 g/mol
DrugBank ID:	-
Buried Surface Area:	63.14 %
Polar Surface area:	68.1 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
14.8295	4.23736	7.43582

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
C3	CB	ARG- 255	3.76	0	Hydrophobic	false
C5	CD	ARG- 255	3.34	0	Hydrophobic	false
C6	CG	ARG- 255	3.76	0	Hydrophobic	false
C2	CB	GLU- 258	3.35	0	Hydrophobic	false
C4	CG	GLU- 258	4	0	Hydrophobic	false
C1	CG	GLU- 258	4.3	0	Hydrophobic	false
C7	CZ	PHE- 381	4.13	0	Hydrophobic	false
O7	OE1	GLN- 423	3	138.77	H-Bond (Ligand Donor)	false
C7	CG	PRO- 424	4.32	0	Hydrophobic	false