scPDB - 3e7t entry

Protein Data Bank Entry:

PDB ID : 3e7t

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2008-08-18

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
B	100 %

Ligand binding site composition:

B-Factor:	35.163
Number of residues:	32
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.376	2163.375

% Hydrophobic	% Polar
46.02	53.98
According to VolSite

Ligand :

HET Code:	B14
Formula:	C19H17F2N6O
Molecular weight:	383.375 g/mol
DrugBank ID:	DB07405
Buried Surface Area:	71.7 %
Polar Surface area:	109.01 Å2

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

Mass center Coordinates

X	Y	Z
128.08	116.113	90.5189

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
C19	CG	GLN- 257	4.49	0	Hydrophobic	false
C19	CD	ARG- 260	4.2	0	Hydrophobic	false
DuAr	CZ	ARG- 260	3.62	32.26	Pi/Cation	false
O17	OH	TYR- 341	2.71	167.99	H-Bond (Protein Donor)	false
C4A	CB	PRO- 344	4.21	0	Hydrophobic	false
C11	CB	PRO- 344	3.85	0	Hydrophobic	false
F9	CG	PRO- 344	3.62	0	Hydrophobic	false
F10	CB	VAL- 346	4.04	0	Hydrophobic	false
C11	CG2	VAL- 346	4.04	0	Hydrophobic	false
C1	CG2	VAL- 346	3.52	0	Hydrophobic	false
F10	CE1	PHE- 363	4	0	Hydrophobic	false
N18	O	TRP- 366	3.22	133.31	H-Bond (Ligand Donor)	false
N6	OE1	GLU- 371	2.82	166.36	H-Bond (Protein Donor)	false
N18	OE2	GLU- 371	2.73	136.94	H-Bond (Ligand Donor)	false