scPDB - 3n6n entry

Protein Data Bank Entry:

PDB ID : 3n6n

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2010-05-26

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:	D3K0N8_9ENTO
AC:	D3K0N8
Organism:	Enterovirus A71
Reign:	Viruses
TaxID:	39054
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	92.029
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.214	401.625

% Hydrophobic	% Polar
47.90	52.10
According to VolSite

Ligand :

HET Code:	BUP
Formula:	C9H10BrN2O15P3
Molecular weight:	559.005 g/mol
DrugBank ID:	-
Buried Surface Area:	45.74 %
Polar Surface area:	299.67 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
0.307667	-42.3355	8.20093

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
O8	CZ	ARG- 163	3.34	0	Ionic (Protein Cationic)	false
O8	NH2	ARG- 163	2.97	141.74	H-Bond (Protein Donor)	false
O8	NH1	ARG- 163	2.85	148.54	H-Bond (Protein Donor)	false
O8	NZ	LYS- 167	3.88	0	Ionic (Protein Cationic)	false
O15	NZ	LYS- 167	3.55	0	Ionic (Protein Cationic)	false
BR	CB	ARG- 174	4.05	0	Hydrophobic	false
C9	CD	ARG- 174	4.43	0	Hydrophobic	false
O3	NH1	ARG- 174	3.22	138.07	H-Bond (Protein Donor)	false
O13	OG	SER- 235	2.98	160.61	H-Bond (Protein Donor)	false
O11	N	GLY- 236	2.73	133.35	H-Bond (Protein Donor)	false
O4	OD1	ASP- 238	3.09	149.73	H-Bond (Ligand Donor)	false
O5	OD1	ASP- 238	3.25	120.14	H-Bond (Ligand Donor)	false
O5	N	ASP- 238	3.03	165.19	H-Bond (Protein Donor)	false
C5	CB	ASP- 238	3.89	0	Hydrophobic	false
BR	CB	SER- 289	3.27	0	Hydrophobic	false