scPDB - 4mm4 entry

Protein Data Bank Entry:

PDB ID : 4mm4

Resolution :2.890 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
A	100 %

Ligand binding site composition:

B-Factor:	37.999
Number of residues:	40
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	NA NA

Cavity properties

Ligandability	Volume (Å3)
1.181	691.875

% Hydrophobic	% Polar
66.34	33.66
According to VolSite

Ligand :

HET Code:	8PR
Formula:	C19H21FNO3
Molecular weight:	330.373 g/mol
DrugBank ID:	DB00715
Buried Surface Area:	78.12 %
Polar Surface area:	44.3 Å2

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

Mass center Coordinates

X	Y	Z
114.832	-16.769	104.364

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
CAM	CE1	TYR- 21	4.21	0	Hydrophobic	false
NAN	O	TYR- 21	2.93	137.09	H-Bond (Ligand Donor)	false
NAN	OD2	ASP- 24	3.62	0	Ionic (Ligand Cationic)	false
NAN	OD1	ASP- 24	3.31	0	Ionic (Ligand Cationic)	false
NAN	OD1	ASP- 24	3.31	130.96	H-Bond (Ligand Donor)	false
CAG	CB	PRO- 101	4.18	0	Hydrophobic	false
CAG	CG1	VAL- 104	3.93	0	Hydrophobic	false
CAL	CB	ALA- 105	3.35	0	Hydrophobic	false
FAA	CZ	TYR- 107	4.45	0	Hydrophobic	false
CAH	CD2	TYR- 108	3.26	0	Hydrophobic	false
CAV	CB	TYR- 108	4.03	0	Hydrophobic	false
CAM	CE1	TYR- 108	4.35	0	Hydrophobic	false
CAL	CG2	VAL- 109	4.14	0	Hydrophobic	false
FAA	CZ	PHE- 253	3.6	0	Hydrophobic	false
CAC	CE2	PHE- 253	3.24	0	Hydrophobic	false
CAM	CE1	PHE- 259	4.43	0	Hydrophobic	false
CAX	CZ	PHE- 259	4.43	0	Hydrophobic	false
CAF	CZ	PHE- 259	3.16	0	Hydrophobic	false
CAH	CB	SER- 355	4.32	0	Hydrophobic	false
CAL	CB	SER- 356	4.44	0	Hydrophobic	false
CAV	CB	SER- 356	4.41	0	Hydrophobic	false
CAL	CG	MET- 360	3.84	0	Hydrophobic	false
CAC	CG2	THR- 408	3.43	0	Hydrophobic	false