scPDB - 3ua8 entry

Protein Data Bank Entry:

PDB ID : 3ua8

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-10-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutamate receptor 2
ID:	GRIA2_HUMAN
AC:	P42262
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.602
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.358	691.875

% Hydrophobic	% Polar
36.59	63.41
According to VolSite

Ligand :

HET Code:	08W
Formula:	C15H13F3N6O5S
Molecular weight:	446.361 g/mol
DrugBank ID:	-
Buried Surface Area:	49.05 %
Polar Surface area:	150.87 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
45.4743	36.3094	9.94637

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
N38	OE2	GLU- 13	2.74	162.8	H-Bond (Ligand Donor)	false
F1	CB	GLU- 13	4.46	0	Hydrophobic	false
F4	CG	GLU- 13	4.05	0	Hydrophobic	false
F4	CE2	TYR- 16	3.31	0	Hydrophobic	false
DuAr	DuAr	TYR- 61	3.97	0	Aromatic Face/Face	false
N13	O	PRO- 89	2.74	150.03	H-Bond (Ligand Donor)	false
C11	CB	PRO- 89	4.29	0	Hydrophobic	false
F4	CG	PRO- 89	3.58	0	Hydrophobic	false
O23	OG1	THR- 91	3.12	134.08	H-Bond (Protein Donor)	false
O28	N	THR- 91	2.81	175.5	H-Bond (Protein Donor)	false
O28	NH1	ARG- 96	2.84	152.65	H-Bond (Protein Donor)	false
N32	OG1	THR- 174	2.71	159.69	H-Bond (Protein Donor)	false
F3	CG	GLU- 193	4.09	0	Hydrophobic	false
F3	CE	MET- 196	3.39	0	Hydrophobic	false
F4	CZ	TYR- 220	4.18	0	Hydrophobic	false