scPDB - 3nlw entry

Protein Data Bank Entry:

PDB ID : 3nlw

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2010-06-21

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, brain
ID:	NOS1_RAT
AC:	P29476
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	1.14.13.39

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	30.731
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	H4B
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.333	2247.750

% Hydrophobic	% Polar
43.69	56.31
According to VolSite

Ligand :

HET Code:	3XF
Formula:	C20H34F2N5O
Molecular weight:	398.514 g/mol
DrugBank ID:	-
Buried Surface Area:	53.74 %
Polar Surface area:	88.81 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
7.91257	2.01425	25.1801

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
C14	CZ3	TRP- 306	3.61	0	Hydrophobic	false
F8	CE	MET- 336	3.74	0	Hydrophobic	false
C5A	CG	PRO- 565	3.68	0	Hydrophobic	false
C4A	CB	PRO- 565	4.21	0	Hydrophobic	false
C2	CG2	VAL- 567	4.17	0	Hydrophobic	false
C3A	CG2	VAL- 567	3.72	0	Hydrophobic	false
C4'	CG2	VAL- 567	3.97	0	Hydrophobic	false
C8A	CD1	PHE- 584	3.7	0	Hydrophobic	false
N6A	O	TRP- 587	2.81	156.13	H-Bond (Ligand Donor)	false
N1'	OE1	GLU- 592	3.01	139.29	H-Bond (Ligand Donor)	false
N1A	OE2	GLU- 592	3.35	130.59	H-Bond (Ligand Donor)	false
N1A	OE1	GLU- 592	2.57	170.72	H-Bond (Ligand Donor)	false
N6A	OE2	GLU- 592	2.65	173.04	H-Bond (Ligand Donor)	false
N1'	OE1	GLU- 592	3.01	0	Ionic (Ligand Cationic)	false
F8	CH2	TRP- 678	4.37	0	Hydrophobic	false