scPDB - 2qju entry

Protein Data Bank Entry:

PDB ID : 2qju

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2007-07-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Na(+):neurotransmitter symporter (Snf family)
ID:	O67854_AQUAE
AC:	O67854
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	38.965
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.199	340.875

% Hydrophobic	% Polar
56.44	43.56
According to VolSite

Ligand :

HET Code:	DSM
Formula:	C18H23N2
Molecular weight:	267.389 g/mol
DrugBank ID:	DB01151
Buried Surface Area:	62.27 %
Polar Surface area:	19.85 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
16.8277	-11.0378	-22.5413

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
C3	CB	LEU- 25	3.86	0	Hydrophobic	false
C4	CB	LEU- 29	4.29	0	Hydrophobic	false
C5	CB	LEU- 29	3.83	0	Hydrophobic	false
C5	CB	ARG- 30	4.23	0	Hydrophobic	false
C8	CG	ARG- 30	3.56	0	Hydrophobic	false
C7	CB	VAL- 33	4.12	0	Hydrophobic	false
C8	CG1	VAL- 33	4.4	0	Hydrophobic	false
C8	CG	GLN- 34	4.25	0	Hydrophobic	false
C2	CD1	ILE- 111	3.93	0	Hydrophobic	false
C7	CB	ALA- 319	3.49	0	Hydrophobic	false
C15	CZ	PHE- 320	4	0	Hydrophobic	false
C6	CE2	PHE- 320	3.71	0	Hydrophobic	false
C15	CD2	LEU- 400	3.63	0	Hydrophobic	false
N2	OD2	ASP- 401	3.76	0	Ionic (Ligand Cationic)	false
N2	OD1	ASP- 401	2.76	0	Ionic (Ligand Cationic)	false