scPDB - 3e68 entry

Protein Data Bank Entry:

PDB ID : 3e68

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2008-08-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nitric oxide synthase, inducible
ID:	NOS2_MOUSE
AC:	P29477
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	1.14.13.39

Chains:

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

Ligand binding site composition:

B-Factor:	32.843
Number of residues:	26
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	H4B
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.319	2338.875

% Hydrophobic	% Polar
41.27	58.73
According to VolSite

Ligand :

HET Code:	AT6
Formula:	C16H16N4O
Molecular weight:	280.324 g/mol
DrugBank ID:	DB07389
Buried Surface Area:	60.02 %
Polar Surface area:	91.8 Å2

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

Mass center Coordinates

X	Y	Z
122.766	114.31	36.0849

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
C27	CD	ARG- 260	4.44	0	Hydrophobic	false
C1	CG	PRO- 344	3.93	0	Hydrophobic	false
C2	CB	PRO- 344	4.41	0	Hydrophobic	false
C3	CG2	VAL- 346	3.72	0	Hydrophobic	false
C9	CD1	PHE- 363	3.95	0	Hydrophobic	false
N7	O	TRP- 366	2.86	140.72	H-Bond (Ligand Donor)	false
N5	OE1	GLU- 371	2.62	171.22	H-Bond (Ligand Donor)	false
N5	OE2	GLU- 371	3.43	128.67	H-Bond (Ligand Donor)	false
N7	OE2	GLU- 371	2.71	166.39	H-Bond (Ligand Donor)	false