scPDB - 2y37 entry

Protein Data Bank Entry:

PDB ID : 2y37

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2010-12-19

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:	41.959
Number of residues:	29
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	H4B
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.483	2025.000

% Hydrophobic	% Polar
43.67	56.33
According to VolSite

Ligand :

HET Code:	A54
Formula:	C16H16ClN2O
Molecular weight:	287.764 g/mol
DrugBank ID:	-
Buried Surface Area:	75.06 %
Polar Surface area:	60.66 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
16.8178	-69.8269	-23.9424

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
C1	CG	GLN- 257	3.52	0	Hydrophobic	false
C3	CB	PRO- 344	3.58	0	Hydrophobic	false
C16	CB	PRO- 344	3.79	0	Hydrophobic	false
CL2	CG2	VAL- 346	3.68	0	Hydrophobic	false
C5	CG2	VAL- 346	3.56	0	Hydrophobic	false
C13	CG2	VAL- 346	4.2	0	Hydrophobic	false
CL2	CE1	PHE- 363	3.56	0	Hydrophobic	false
N19	N	MET- 368	3.22	152.1	H-Bond (Protein Donor)	false
C8	CG	GLU- 371	3.59	0	Hydrophobic	false
N10	OE2	GLU- 371	3.41	150.14	H-Bond (Ligand Donor)	false
N10	OE2	GLU- 371	3.41	0	Ionic (Ligand Cationic)	false