scPDB - 4ig8 entry

Protein Data Bank Entry:

PDB ID : 4ig8

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-12-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2'-5'-oligoadenylate synthase 1
ID:	OAS1_HUMAN
AC:	P00973
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	72.009
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.249	745.875

% Hydrophobic	% Polar
33.03	66.97
According to VolSite

Ligand :

HET Code:	DTP
Formula:	C10H12N5O12P3
Molecular weight:	487.150 g/mol
DrugBank ID:	DB03222
Buried Surface Area:	35.94 %
Polar Surface area:	299.64 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
25.4682	2.9277	17.5914

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
O1G	OG	SER- 63	2.81	165.55	H-Bond (Protein Donor)	false
O1B	N	SER- 63	2.65	157.35	H-Bond (Protein Donor)	false
O3B	OG	SER- 63	3.26	124.25	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 213	2.79	150.01	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 213	2.79	0	Ionic (Protein Cationic)	false
O3G	NE2	GLN- 229	3.48	151.2	H-Bond (Protein Donor)	false
O2A	MG	MG- 401	2.58	0	Metal Acceptor	false
O1G	MG	MG- 402	2.41	0	Metal Acceptor	false
O1B	MG	MG- 402	2.2	0	Metal Acceptor	false