scPDB - 3eah entry

Protein Data Bank Entry:

PDB ID : 3eah

Resolution :2.440 Å

Experimental Method : X-ray

Deposition Date : 2008-08-25

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, endothelial
ID:	NOS3_HUMAN
AC:	P29474
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.13.39

Chains:

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

Ligand binding site composition:

B-Factor:	34.947
Number of residues:	19
Including
Standard Amino Acids:	15
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.649	1839.375

% Hydrophobic	% Polar
49.36	50.64
According to VolSite

Ligand :

HET Code:	327
Formula:	C10H15N2OS
Molecular weight:	211.304 g/mol
DrugBank ID:	DB07001
Buried Surface Area:	45.91 %
Polar Surface area:	75.08 Å2

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

Mass center Coordinates

X	Y	Z
23.4728	13.2376	22.6702

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
C10	CG	GLN- 213	4.25	0	Hydrophobic	false
S1	CG	PRO- 300	3.6	0	Hydrophobic	false
C7	CG2	VAL- 302	3.67	0	Hydrophobic	false
C9	CG2	VAL- 302	4.25	0	Hydrophobic	false
N2	O	TRP- 322	3.3	135.46	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 327	2.73	172.39	H-Bond (Protein Donor)	false
N2	OE2	GLU- 327	2.74	169.51	H-Bond (Ligand Donor)	false
N2	OE1	GLU- 327	3.38	132.95	H-Bond (Ligand Donor)	false