scPDB - 4nce entry

Protein Data Bank Entry:

PDB ID : 4nce

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-10-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polymerase basic protein 2
ID:	PB2_I75A3
AC:	P31345
Organism:	Influenza A virus
Reign:	Viruses
TaxID:	392809
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.796
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.107	408.375

% Hydrophobic	% Polar
48.76	51.24
According to VolSite

Ligand :

HET Code:	MGT
Formula:	C11H16N5O14P3
Molecular weight:	535.191 g/mol
DrugBank ID:	DB03358
Buried Surface Area:	52.99 %
Polar Surface area:	324.22 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	4
Rings:	3
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-48.7639	-6.56948	3.99215

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
C4'	CD1	PHE- 323	3.64	0	Hydrophobic	false
C1'	CE1	PHE- 323	3.53	0	Hydrophobic	false
C5'	CD1	PHE- 325	4.05	0	Hydrophobic	false
O1G	CZ	ARG- 355	3.76	0	Ionic (Protein Cationic)	false
O3G	CZ	ARG- 355	3.84	0	Ionic (Protein Cationic)	false
O3G	NH1	ARG- 355	2.71	138.79	H-Bond (Protein Donor)	false
O2B	NH1	ARG- 355	3.26	156.44	H-Bond (Protein Donor)	false
N1	OE2	GLU- 361	3.41	132.79	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 361	2.9	172.21	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 361	2.84	163.76	H-Bond (Ligand Donor)	false
C8	CE1	PHE- 404	3.68	0	Hydrophobic	false
CM7	CE1	PHE- 404	4.01	0	Hydrophobic	false
CM7	CG	GLN- 406	4.21	0	Hydrophobic	false
O2G	ND2	ASN- 429	3	148.65	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 429	2.68	150.58	H-Bond (Protein Donor)	false
CM7	CE	MET- 431	4.36	0	Hydrophobic	false