scPDB - 2qs1 entry

Protein Data Bank Entry:

PDB ID : 2qs1

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-07-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutamate receptor ionotropic, kainate 1
ID:	GRIK1_RAT
AC:	P22756
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.872
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.074	1127.250

% Hydrophobic	% Polar
43.41	56.59
According to VolSite

Ligand :

HET Code:	UB1
Formula:	C14H12Br2N3O6S
Molecular weight:	510.135 g/mol
DrugBank ID:	-
Buried Surface Area:	66.66 %
Polar Surface area:	176.76 Å2

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

Mass center Coordinates

X	Y	Z
-53.0395	-4.89973	16.5269

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
C13	CG	GLU- 13	3.98	0	Hydrophobic	false
C13	CE1	TYR- 16	3.33	0	Hydrophobic	false
C7	CZ	TYR- 61	3.58	0	Hydrophobic	false
C13	CB	PRO- 88	3.44	0	Hydrophobic	false
N9	O	PRO- 88	3.03	171.36	H-Bond (Ligand Donor)	false
N9	OG1	THR- 90	2.85	172.42	H-Bond (Ligand Donor)	false
O11	N	THR- 90	2.75	175.53	H-Bond (Protein Donor)	false
O11	CZ	ARG- 95	3.55	0	Ionic (Protein Cationic)	false
O12	CZ	ARG- 95	3.69	0	Ionic (Protein Cationic)	false
O11	NH1	ARG- 95	2.72	162.05	H-Bond (Protein Donor)	false
O12	NH2	ARG- 95	2.93	166.84	H-Bond (Protein Donor)	false
S20	CB	VAL- 137	3.5	0	Hydrophobic	false
BR26	CG1	VAL- 137	4.17	0	Hydrophobic	false
O23	OG1	THR- 142	2.62	150.73	H-Bond (Protein Donor)	false
O24	OG1	THR- 142	2.87	135.44	H-Bond (Protein Donor)	false
O24	N	THR- 142	2.97	150.32	H-Bond (Protein Donor)	false
O23	N	GLU- 190	3.04	145.71	H-Bond (Protein Donor)	false
C16	CB	GLU- 190	3.75	0	Hydrophobic	false
N9	OE2	GLU- 190	3.58	0	Ionic (Ligand Cationic)	false
N9	OE1	GLU- 190	3.34	0	Ionic (Ligand Cationic)	false
N9	OE1	GLU- 190	3.34	157.43	H-Bond (Ligand Donor)	false
C13	CZ	TYR- 216	3.98	0	Hydrophobic	false