scPDB - 3rql entry

Protein Data Bank Entry:

PDB ID : 3rql

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2011-04-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.850	6.850	6.850	0.000	6.850	1

List of CHEMBLId :

CHEMBL2332791

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	96 %
B	4 %

Ligand binding site composition:

B-Factor:	39.222
Number of residues:	34
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	5
Cofactors:	H4B
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.308	2322.000

% Hydrophobic	% Polar
43.46	56.54
According to VolSite

Ligand :

HET Code:	X2D
Formula:	C22H31ClN4O
Molecular weight:	402.961 g/mol
DrugBank ID:	-
Buried Surface Area:	61.69 %
Polar Surface area:	81.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
8.00386	2.53539	25.3342

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
C07	CH2	TRP- 306	3.64	0	Hydrophobic	false
C07	CE	MET- 336	3.76	0	Hydrophobic	false
C3'	CE	MET- 336	4.44	0	Hydrophobic	false
C04	CE	MET- 336	3.44	0	Hydrophobic	false
C03	CD2	LEU- 337	4.21	0	Hydrophobic	false
C07	CD1	LEU- 337	3.7	0	Hydrophobic	false
C15	CB	PRO- 565	3.74	0	Hydrophobic	false
C24	CG	PRO- 565	3.88	0	Hydrophobic	false
C21	CB	PRO- 565	3.67	0	Hydrophobic	false
C15	CG2	VAL- 567	3.99	0	Hydrophobic	false
C22	CG2	VAL- 567	3.96	0	Hydrophobic	false
CL23	CD1	PHE- 584	3.66	0	Hydrophobic	false
C14	CE2	TYR- 588	4.33	0	Hydrophobic	false
N12	OE2	GLU- 592	3.4	122.79	H-Bond (Ligand Donor)	false
N12	OE1	GLU- 592	2.81	155.24	H-Bond (Ligand Donor)	false
N12	OE2	GLU- 592	3.4	0	Ionic (Ligand Cationic)	false
N12	OE1	GLU- 592	2.81	0	Ionic (Ligand Cationic)	false
C03	CB	TYR- 706	4.31	0	Hydrophobic	false
C07	CZ	TYR- 706	3.74	0	Hydrophobic	false
N1'	O4	H4B- 760	2.78	161.14	H-Bond (Ligand Donor)	false
N02	O	HOH- 1054	2.95	167.31	H-Bond (Ligand Donor)	false