scPDB - 4eqk entry

Protein Data Bank Entry:

PDB ID : 4eqk

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2012-04-19

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_I68A4
AC:	Q91MB1
Organism:	Influenza A virus
Reign:	Viruses
TaxID:	506350
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	43.252
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.584	398.250

% Hydrophobic	% Polar
55.93	44.07
According to VolSite

Ligand :

HET Code:	MGT
Formula:	C11H16N5O14P3
Molecular weight:	535.191 g/mol
DrugBank ID:	DB03358
Buried Surface Area:	58.63 %
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
12.1765	25.1366	14.6534

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'	CD1	PHE- 323	3.65	0	Hydrophobic	false
C1'	CE1	PHE- 323	3.74	0	Hydrophobic	false
C5'	CD1	PHE- 325	4.13	0	Hydrophobic	false
O2'	NZ	LYS- 339	3.2	157.85	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 355	3.87	0	Ionic (Protein Cationic)	false
O1G	NH1	ARG- 355	3.11	135.04	H-Bond (Protein Donor)	false
O2'	NE2	HIS- 357	3.39	170.49	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 361	3.38	128.13	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 361	2.75	174.95	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 361	2.58	174.5	H-Bond (Ligand Donor)	false
O6	NZ	LYS- 376	2.78	163.77	H-Bond (Protein Donor)	false
C1'	CE1	PHE- 404	4.26	0	Hydrophobic	false
C8	CE1	PHE- 404	3.47	0	Hydrophobic	false
CM7	CE1	PHE- 404	4.01	0	Hydrophobic	false
CM7	CG	GLN- 406	3.94	0	Hydrophobic	false
O1B	ND2	ASN- 429	3.25	130.33	H-Bond (Protein Donor)	false
O1A	ND2	ASN- 429	2.91	131.12	H-Bond (Protein Donor)	false
CM7	CE	MET- 431	4.1	0	Hydrophobic	false