scPDB - 4rwn entry

Protein Data Bank Entry:

PDB ID : 4rwn

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2014-12-05

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_PIG
AC:	Q29599
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	2.7.7.84

Chains:

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

Ligand binding site composition:

B-Factor:	31.584
Number of residues:	41
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	3
Water Molecules:	6
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.628	867.375

% Hydrophobic	% Polar
29.18	70.82
According to VolSite

Ligand :

HET Code:	APC
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB02596
Buried Surface Area:	59.08 %
Polar Surface area:	310.64 Å2

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

Mass center Coordinates

X	Y	Z
-24.0017	-30.9377	25.9311

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
O1G	OG	SER- 62	2.63	169.43	H-Bond (Protein Donor)	false
O2B	N	SER- 62	2.93	157.79	H-Bond (Protein Donor)	false
O3B	OG	SER- 62	3.45	121.49	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 65	2.79	138.42	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 65	3.19	145.07	H-Bond (Protein Donor)	false
O1G	OG	SER- 73	2.51	172.03	H-Bond (Protein Donor)	false
C5'	CB	ASP- 76	4.22	0	Hydrophobic	false
O2'	OE1	GLN- 193	2.68	133.24	H-Bond (Ligand Donor)	false
N3	NE2	GLN- 193	3.16	150.87	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 212	2.85	172.26	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 212	2.85	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 212	3.87	0	Ionic (Protein Cationic)	false
O2G	NE2	GLN- 229	2.82	170.59	H-Bond (Protein Donor)	false
C2'	CD1	TYR- 230	4.08	0	Hydrophobic	false
O3G	MG	MG- 403	2.15	0	Metal Acceptor	false
O2B	MG	MG- 403	2.04	0	Metal Acceptor	false
O2A	MG	MG- 403	2.07	0	Metal Acceptor	false
O2A	MG	MG- 404	2.49	0	Metal Acceptor	false
O2'	O	HOH- 541	3.09	157.62	H-Bond (Protein Donor)	false
O1B	O	HOH- 563	2.88	179.97	H-Bond (Protein Donor)	false
O3G	O	HOH- 658	2.84	179.96	H-Bond (Protein Donor)	false