scPDB - 4gqe entry

Protein Data Bank Entry:

PDB ID : 4gqe

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-08-22

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	100 %

Ligand binding site composition:

B-Factor:	34.001
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.556	1886.625

% Hydrophobic	% Polar
43.65	56.35
According to VolSite

Ligand :

HET Code:	6KJ
Formula:	C10H21N4O3
Molecular weight:	245.299 g/mol
DrugBank ID:	-
Buried Surface Area:	80.98 %
Polar Surface area:	126.98 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
11.9652	-0.171824	23.2374

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
OA2	NE2	GLN- 478	3.2	161.59	H-Bond (Protein Donor)	false
CB	CB	PRO- 565	4.15	0	Hydrophobic	false
C3	CB	PRO- 565	4.17	0	Hydrophobic	false
CG	CG2	VAL- 567	3.89	0	Hydrophobic	false
C3	CG2	VAL- 567	3.44	0	Hydrophobic	false
C4	CD1	PHE- 584	3.23	0	Hydrophobic	false
C3	CD1	PHE- 584	4.15	0	Hydrophobic	false
C2	CE1	PHE- 584	3.52	0	Hydrophobic	false
NH2	O	TRP- 587	2.77	126.99	H-Bond (Ligand Donor)	false
OA2	OH	TYR- 588	2.76	175.13	H-Bond (Protein Donor)	false
CB	CE2	TYR- 588	4.14	0	Hydrophobic	false
N	OE1	GLU- 592	2.77	174.59	H-Bond (Ligand Donor)	false
NH2	OE2	GLU- 592	2.63	132.94	H-Bond (Ligand Donor)	false
N	OE1	GLU- 592	2.77	0	Ionic (Ligand Cationic)	false
OA2	OD2	ASP- 597	3.29	152.74	H-Bond (Protein Donor)	false
OA1	OD2	ASP- 597	2.65	146.56	H-Bond (Protein Donor)	false