scPDB - 3jsx entry

Protein Data Bank Entry:

PDB ID : 3jsx

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2009-09-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD(P)H dehydrogenase [quinone] 1
ID:	NQO1_HUMAN
AC:	P15559
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.6.5.2

Chains:

Chain Name:	Percentage of Residues within binding site
D	8 %
E	48 %
G	44 %

Ligand binding site composition:

B-Factor:	67.230
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.289	1336.500

% Hydrophobic	% Polar
55.30	44.70
According to VolSite

Ligand :

HET Code:	CC2
Formula:	C22H17O3
Molecular weight:	329.369 g/mol
DrugBank ID:	-
Buried Surface Area:	65.73 %
Polar Surface area:	49.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
35.1488	-55.634	21.5195

Binding mode :

What is Poseview ?

2D View
3D View

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
C11	CE3	TRP- 105	3.33	0	Hydrophobic	false
C12	CE2	TRP- 105	3.81	0	Hydrophobic	false
C11	CE2	PHE- 106	3.72	0	Hydrophobic	false
C12	CZ	TYR- 126	3.81	0	Hydrophobic	false
C13	CE1	TYR- 128	4.18	0	Hydrophobic	false
C17	CB	TYR- 128	4.24	0	Hydrophobic	false
DuAr	DuAr	TYR- 128	3.88	0	Aromatic Face/Face	false
C18	CE	MET- 131	3.55	0	Hydrophobic	false
C19	CE	MET- 154	3.81	0	Hydrophobic	false
O2	NE2	HIS- 161	3.14	134.5	H-Bond (Protein Donor)	false
O7	NE2	HIS- 161	3.18	161.42	H-Bond (Protein Donor)	false
C11	CE2	PHE- 178	3.64	0	Hydrophobic	false
C12	C6	FAD- 601	3.5	0	Hydrophobic	false