scPDB - 4lwb entry

Protein Data Bank Entry:

PDB ID : 4lwb

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2013-07-26

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 oxygenase
ID:	NOSO_BACSU
AC:	O34453
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	1.14.13.165

Chains:

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

Ligand binding site composition:

B-Factor:	38.715
Number of residues:	24
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:	H4B
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.184	1248.750

% Hydrophobic	% Polar
44.86	55.14
According to VolSite

Ligand :

HET Code:	QJ8
Formula:	C19H28N5O2
Molecular weight:	358.458 g/mol
DrugBank ID:	-
Buried Surface Area:	57.34 %
Polar Surface area:	112.89 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
7.67112	-15.1857	-21.7664

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
C03	CG	PRO- 216	4.1	0	Hydrophobic	false
C10	CD1	ILE- 218	3.97	0	Hydrophobic	false
C08	CD1	ILE- 218	4.29	0	Hydrophobic	false
C05	CG1	ILE- 218	3.71	0	Hydrophobic	false
N22	OD1	ASP- 220	3.5	130.93	H-Bond (Ligand Donor)	false
C07	CD1	PHE- 235	3.56	0	Hydrophobic	false
N02	O	TRP- 238	2.68	144.86	H-Bond (Ligand Donor)	false
N01	OE2	GLU- 243	3.3	135.83	H-Bond (Ligand Donor)	false
N01	OE1	GLU- 243	2.87	164.26	H-Bond (Ligand Donor)	false
N02	OE2	GLU- 243	2.76	163.56	H-Bond (Ligand Donor)	false
C12	CH2	TRP- 329	3.85	0	Hydrophobic	false
C27	CE2	TYR- 357	4.5	0	Hydrophobic	false
C12	CZ	TYR- 357	4.06	0	Hydrophobic	false
DuAr	DuAr	TYR- 357	3.85	0	Aromatic Face/Face	false