scPDB - 4avg entry

Protein Data Bank Entry:

PDB ID : 4avg

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2012-05-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polymerase acidic protein
ID:	C3W5S0_I09A0
AC:	C3W5S0
Organism:	Influenza A virus
Reign:	Viruses
TaxID:	641501
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	34.635
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.740	799.875

% Hydrophobic	% Polar
41.35	58.65
According to VolSite

Ligand :

HET Code:	SL6
Formula:	C23H30ClNO4
Molecular weight:	419.942 g/mol
DrugBank ID:	-
Buried Surface Area:	50.27 %
Polar Surface area:	81.87 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
33.3618	-25.8277	14.5137

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
C4	CB	ALA- 20	4.1	0	Hydrophobic	false
C5	CG	MET- 21	4.4	0	Hydrophobic	false
C4	CD1	TYR- 24	3.9	0	Hydrophobic	false
C5	CD1	ILE- 38	3.66	0	Hydrophobic	false
O28	NE2	HIS- 41	3.14	149.41	H-Bond (Ligand Donor)	false
C16	CB	PHE- 105	4.27	0	Hydrophobic	false
C21	CB	PHE- 105	4.2	0	Hydrophobic	false
O28	OD2	ASP- 108	3.27	121.83	H-Bond (Ligand Donor)	false
CL2	CD	LYS- 134	4.46	0	Hydrophobic	false
O26	NZ	LYS- 134	2.51	143.13	H-Bond (Protein Donor)	false
O26	NZ	LYS- 134	2.51	0	Ionic (Protein Cationic)	false
O25	NZ	LYS- 134	2.73	0	Ionic (Protein Cationic)	false
CL2	CB	LYS- 137	3.7	0	Hydrophobic	false
CL2	CG1	ILE- 138	4.24	0	Hydrophobic	false
O28	MN	MN- 901	2.32	0	Metal Acceptor	false
O26	MN	MN- 901	2.17	0	Metal Acceptor	false
O27	MN	MN- 902	2.17	0	Metal Acceptor	false
O28	MN	MN- 902	2.1	0	Metal Acceptor	false
O26	O	HOH- 2036	2.72	179.95	H-Bond (Protein Donor)	false