scPDB - 5cuq entry

Protein Data Bank Entry:

PDB ID : 5cuq

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2015-07-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Genome polyprotein
ID:	C0LMU0_9FLAV
AC:	C0LMU0
Organism:	Dengue virus 3
Reign:	Viruses
TaxID:	11069
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.474
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.496	448.875

% Hydrophobic	% Polar
46.62	53.38
According to VolSite

Ligand :

HET Code:	NSC
Formula:	C21H22N6O
Molecular weight:	374.439 g/mol
DrugBank ID:	DB04452
Buried Surface Area:	41.03 %
Polar Surface area:	121.44 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	6
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
3.25161	-4.6775	4.76654

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
O28	O	GLY- 81	3.05	152.06	H-Bond (Ligand Donor)	false
C2	CB	LYS- 105	4.04	0	Hydrophobic	false
C3	CB	LYS- 105	4.12	0	Hydrophobic	false
C26	CB	HIS- 110	3.5	0	Hydrophobic	false
C26	CB	GLU- 111	3.97	0	Hydrophobic	false
C7	CB	ASP- 131	4.3	0	Hydrophobic	false
C2	CG2	VAL- 132	4.06	0	Hydrophobic	false
C8	CD2	PHE- 133	3.29	0	Hydrophobic	false
C12	CD1	ILE- 147	4.37	0	Hydrophobic	false
C10	CG2	ILE- 147	4.29	0	Hydrophobic	false