scPDB - 3ql6 entry

Protein Data Bank Entry:

PDB ID : 3ql6

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-02-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactoperoxidase
ID:	PERL_BOVIN
AC:	P80025
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	1.11.1.7

Chains:

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

Ligand binding site composition:

B-Factor:	16.860
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.769	1019.250

% Hydrophobic	% Polar
41.39	58.61
According to VolSite

Ligand :

HET Code:	NIM
Formula:	C13H12N2O5S
Molecular weight:	308.310 g/mol
DrugBank ID:	DB04743
Buried Surface Area:	69.47 %
Polar Surface area:	109.6 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-22.7706	2.29352	30.0291

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
O4	NE2	GLN- 105	3.11	166.69	H-Bond (Protein Donor)	false
O4	NE2	HIS- 109	2.93	147.74	H-Bond (Protein Donor)	false
O3	CZ	ARG- 255	3.91	0	Ionic (Protein Cationic)	false
C2	CG	ARG- 255	3.81	0	Hydrophobic	false
C1	CG	ARG- 255	3.31	0	Hydrophobic	false
C3	CB	ARG- 255	3.61	0	Hydrophobic	false
C6	CD	ARG- 255	3.34	0	Hydrophobic	false
C9	CD	ARG- 255	3.75	0	Hydrophobic	false
C4	CG	GLU- 258	3.48	0	Hydrophobic	false
C2	CG	GLU- 258	3.99	0	Hydrophobic	false