scPDB - 4lwa entry

Protein Data Bank Entry:

PDB ID : 4lwa

Resolution :2.060 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:	23.991
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.186	1285.875

% Hydrophobic	% Polar
50.92	49.08
According to VolSite

Ligand :

HET Code:	Q13
Formula:	C18H28N5O2
Molecular weight:	346.447 g/mol
DrugBank ID:	-
Buried Surface Area:	58.34 %
Polar Surface area:	123.92 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
5.758	13.3662	24.017

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
C23	CG	PRO- 216	4.07	0	Hydrophobic	false
C14	CD1	ILE- 218	3.78	0	Hydrophobic	false
C25	CG1	ILE- 218	3.73	0	Hydrophobic	false
C27	CD1	PHE- 235	3.6	0	Hydrophobic	false
N22	O	TRP- 238	2.82	161.53	H-Bond (Ligand Donor)	false
N22	OE2	GLU- 243	2.84	173.35	H-Bond (Ligand Donor)	false
N21	OE1	GLU- 243	2.67	166.99	H-Bond (Ligand Donor)	false
N12	OE1	GLU- 243	2.85	157.17	H-Bond (Ligand Donor)	false
N12	OE1	GLU- 243	2.85	0	Ionic (Ligand Cationic)	false
C10	CD	ARG- 247	4.21	0	Hydrophobic	false
C08	CD	ARG- 247	3.82	0	Hydrophobic	false
DuAr	CZ	ARG- 247	3.57	16.31	Pi/Cation	false
C08	CH2	TRP- 329	4.11	0	Hydrophobic	false
C07	CZ2	TRP- 329	4.09	0	Hydrophobic	false
DuAr	DuAr	TRP- 329	3.68	0	Aromatic Face/Face	false