scPDB - 3rnn entry

Protein Data Bank Entry:

PDB ID : 3rnn

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-04-22

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	50 %
C	50 %

Ligand binding site composition:

B-Factor:	22.266
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.067	479.250

% Hydrophobic	% Polar
46.48	53.52
According to VolSite

Ligand :

HET Code:	RNN
Formula:	C16H28N2O4S2
Molecular weight:	376.535 g/mol
DrugBank ID:	-
Buried Surface Area:	76.1 %
Polar Surface area:	109.1 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
61.5482	26.3965	44.3079

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
C8	CG2	ILE- 92	3.88	0	Hydrophobic	false
C10	CG2	ILE- 92	3.92	0	Hydrophobic	false
C7	CB	LYS- 104	4.24	0	Hydrophobic	false
C9	CB	LYS- 104	4.34	0	Hydrophobic	false
C11	CG	PRO- 105	4.13	0	Hydrophobic	false
C4	CG	PRO- 105	3.51	0	Hydrophobic	false
C1	CG	PRO- 105	3.44	0	Hydrophobic	false
C6	CG	PRO- 105	3.79	0	Hydrophobic	false
N17	O	PRO- 105	2.86	135.06	H-Bond (Ligand Donor)	false
N18	O	PRO- 105	2.83	142.94	H-Bond (Ligand Donor)	false
C1	CB	SER- 108	3.61	0	Hydrophobic	false
C1	CB	SER- 108	3.61	0	Hydrophobic	false
C4	CB	SER- 108	3.75	0	Hydrophobic	false
C8	CB	LYS- 218	4.17	0	Hydrophobic	false
C10	CB	LYS- 218	4.17	0	Hydrophobic	false
C7	CG1	VAL- 238	4.23	0	Hydrophobic	false
C9	CG1	VAL- 238	4.34	0	Hydrophobic	false
C8	CD2	LEU- 239	3.56	0	Hydrophobic	false
C10	CD2	LEU- 239	3.8	0	Hydrophobic	false
C9	CB	ASN- 242	3.91	0	Hydrophobic	false
C7	CB	ASN- 242	3.92	0	Hydrophobic	false