scPDB - 4awk entry

Protein Data Bank Entry:

PDB ID : 4awk

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-04

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
A	100 %

Ligand binding site composition:

B-Factor:	40.281
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.519	820.125

% Hydrophobic	% Polar
42.39	57.61
According to VolSite

Ligand :

HET Code:	CI1
Formula:	C23H23ClNO6S
Molecular weight:	476.950 g/mol
DrugBank ID:	-
Buried Surface Area:	57.86 %
Polar Surface area:	123.19 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
56.8379	15.6463	17.2344

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
CZ	CB	ALA- 20	4.4	0	Hydrophobic	false
CEA	CB	ALA- 20	4.07	0	Hydrophobic	false
CL	CG	MET- 21	3.98	0	Hydrophobic	false
CZ	CG	GLU- 23	4.42	0	Hydrophobic	false
CI	CZ	TYR- 24	4.29	0	Hydrophobic	false
CL	CD2	TYR- 24	3.7	0	Hydrophobic	false
CD2	CD1	TYR- 24	3.49	0	Hydrophobic	false
CE2	CB	TYR- 24	4.15	0	Hydrophobic	false
CEA	CB	TYR- 24	3.64	0	Hydrophobic	false
CL	CG	GLU- 26	3.41	0	Hydrophobic	false
CL	CD	LYS- 34	4.49	0	Hydrophobic	false
CDB	CG1	ILE- 38	4.33	0	Hydrophobic	false
CL	CD1	ILE- 38	3.97	0	Hydrophobic	false
CZB	CD1	ILE- 38	3.72	0	Hydrophobic	false
CGB	CG	ARG- 84	4.06	0	Hydrophobic	false
CD1	CG	ARG- 84	3.72	0	Hydrophobic	false
CP	CD1	LEU- 106	4.37	0	Hydrophobic	false
CD1	CD1	LEU- 106	3.79	0	Hydrophobic	false
O14	OD2	ASP- 108	3.32	144.13	H-Bond (Ligand Donor)	false
O14	OE2	GLU- 119	3.17	120.14	H-Bond (Ligand Donor)	false
OAN	NZ	LYS- 134	2.76	149.96	H-Bond (Protein Donor)	false
OAO	NZ	LYS- 134	3.24	141.34	H-Bond (Protein Donor)	false
OAN	NZ	LYS- 134	2.76	0	Ionic (Protein Cationic)	false
OAO	NZ	LYS- 134	3.24	0	Ionic (Protein Cationic)	false
O14	MN	MN- 901	2.23	0	Metal Acceptor	false
OAO	MN	MN- 901	2.14	0	Metal Acceptor	false
O13	MN	MN- 902	2.1	0	Metal Acceptor	false
O14	MN	MN- 902	2.03	0	Metal Acceptor	false
OAO	O	HOH- 2047	2.68	179.97	H-Bond (Protein Donor)	false