scPDB - 4mme entry

Protein Data Bank Entry:

PDB ID : 4mme

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-09-08

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
B	100 %

Ligand binding site composition:

B-Factor:	31.351
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	NA NA

Cavity properties

Ligandability	Volume (Å3)
0.802	718.875

% Hydrophobic	% Polar
56.81	43.19
According to VolSite

Ligand :

HET Code:	29Q
Formula:	C16H14ClN2O
Molecular weight:	285.748 g/mol
DrugBank ID:	-
Buried Surface Area:	71.6 %
Polar Surface area:	37.44 Å2

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

Mass center Coordinates

X	Y	Z
65.8301	20.8357	8.34945

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	CE1	TYR- 21	3.56	0	Hydrophobic	false
O	OD2	ASP- 24	2.67	163.9	H-Bond (Ligand Donor)	false
CL	CB	PRO- 101	4.2	0	Hydrophobic	false
CL	CB	VAL- 104	4.13	0	Hydrophobic	false
C6	CG1	VAL- 104	4.23	0	Hydrophobic	false
C13	CG1	VAL- 104	3.68	0	Hydrophobic	false
CL	CB	ALA- 105	3.99	0	Hydrophobic	false
C	CZ	TYR- 108	4.21	0	Hydrophobic	false
C14	CB	TYR- 108	3.99	0	Hydrophobic	false
C12	CE2	PHE- 259	3.31	0	Hydrophobic	false
C3	CB	SER- 355	4.07	0	Hydrophobic	false
C	CB	SER- 355	4.26	0	Hydrophobic	false