scPDB - 3e7m entry

Protein Data Bank Entry:

PDB ID : 3e7m

Resolution :2.000 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:	24.336
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.640	1805.625

% Hydrophobic	% Polar
40.56	59.44
According to VolSite

Ligand :

HET Code:	AT2
Formula:	C14H21N3O2
Molecular weight:	263.335 g/mol
DrugBank ID:	DB07388
Buried Surface Area:	75.08 %
Polar Surface area:	54.46 Å2

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

Mass center Coordinates

X	Y	Z
127.11	115.879	90.7576

Binding mode :

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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
C10	CG	GLN- 257	4.01	0	Hydrophobic	false
C18	CD	ARG- 260	3.52	0	Hydrophobic	false
O16	OH	TYR- 341	2.69	174.39	H-Bond (Protein Donor)	false
C3	CG	PRO- 344	4.12	0	Hydrophobic	false
C10	CB	PRO- 344	4.09	0	Hydrophobic	false
C7	CB	PRO- 344	4.1	0	Hydrophobic	false
C1	CG2	VAL- 346	4.16	0	Hydrophobic	false
C7	CG2	VAL- 346	3.93	0	Hydrophobic	false
C9	CG2	VAL- 346	4.28	0	Hydrophobic	false
C1	CD1	PHE- 363	3.74	0	Hydrophobic	false
N5	OE2	GLU- 371	2.81	167.28	H-Bond (Ligand Donor)	false
N5	OE1	GLU- 371	3.4	128.76	H-Bond (Ligand Donor)	false
N8	OE1	GLU- 371	2.8	155.91	H-Bond (Ligand Donor)	false