scPDB - 3jwu entry

Protein Data Bank Entry:

PDB ID : 3jwu

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2009-09-18

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	43 %
B	57 %

Ligand binding site composition:

B-Factor:	33.976
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.281	2409.750

% Hydrophobic	% Polar
43.84	56.16
According to VolSite

Ligand :

HET Code:	H4B
Formula:	C9H15N5O3
Molecular weight:	241.247 g/mol
DrugBank ID:	DB00360
Buried Surface Area:	73.99 %
Polar Surface area:	132 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
16.8329	5.16612	47.6822

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
O10	O	SER- 334	2.66	143.31	H-Bond (Ligand Donor)	false
C6	CE	MET- 336	4.17	0	Hydrophobic	false
C9	CG	MET- 336	3.87	0	Hydrophobic	false
O4	NH1	ARG- 596	3.17	167.73	H-Bond (Protein Donor)	false
C7	CZ2	TRP- 676	3.49	0	Hydrophobic	false
C10	CE2	TRP- 676	4.35	0	Hydrophobic	false
N8	O	VAL- 677	2.96	164.8	H-Bond (Ligand Donor)	false
C7	CG1	VAL- 677	3.57	0	Hydrophobic	false
N2	O	TRP- 678	3.07	163.81	H-Bond (Ligand Donor)	false
C6	CE2	TRP- 678	4.35	0	Hydrophobic	false
C6	CE2	PHE- 691	4.39	0	Hydrophobic	false
C7	CZ	PHE- 691	3.84	0	Hydrophobic	false
O9	O	PHE- 691	2.82	146.37	H-Bond (Ligand Donor)	false
C11	CG	GLU- 694	3.76	0	Hydrophobic	false