scPDB - 4loi entry

Protein Data Bank Entry:

PDB ID : 4loi

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2013-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Stimulator of interferon genes protein
ID:	STING_HUMAN
AC:	Q86WV6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	51 %
B	49 %

Ligand binding site composition:

B-Factor:	24.079
Number of residues:	51
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.603	867.375

% Hydrophobic	% Polar
40.08	59.92
According to VolSite

Ligand :

HET Code:	1YC
Formula:	C20H22N10O13P2
Molecular weight:	672.395 g/mol
DrugBank ID:	-
Buried Surface Area:	67.61 %
Polar Surface area:	350.63 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	5
Rings:	7
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
43.742	31.8765	14.7643

Binding mode :

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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
CAN	CB	SER- 162	4.26	0	Hydrophobic	false
C5'	CB	SER- 162	4.3	0	Hydrophobic	false
CBO	CD1	TYR- 163	3.97	0	Hydrophobic	false
CBK	CD1	TYR- 163	4.41	0	Hydrophobic	false
C4'	CD1	TYR- 163	4.43	0	Hydrophobic	false
C1'	CD1	TYR- 163	4.15	0	Hydrophobic	false
CBO	CB	TYR- 167	4.07	0	Hydrophobic	false
C4'	CB	TYR- 167	4.39	0	Hydrophobic	false
C1'	CB	TYR- 167	4.12	0	Hydrophobic	false
DuAr	DuAr	TYR- 167	3.87	0	Aromatic Face/Face	false
OP1	NH1	ARG- 238	2.79	131.67	H-Bond (Protein Donor)	false
OP1	NH2	ARG- 238	2.63	137.86	H-Bond (Protein Donor)	false
OAH	NH2	ARG- 238	2.65	135.53	H-Bond (Protein Donor)	false
OAH	NH1	ARG- 238	2.71	133.3	H-Bond (Protein Donor)	false
N7	NH2	ARG- 238	2.87	121.12	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 238	3.71	24.16	Pi/Cation	false
NAS	OG1	THR- 263	3.07	151.69	H-Bond (Ligand Donor)	false
N3	OG1	THR- 263	2.98	166.36	H-Bond (Protein Donor)	false
NAA	O	HOH- 502	2.77	134.48	H-Bond (Ligand Donor)	false
OAC	O	HOH- 507	2.96	167.24	H-Bond (Protein Donor)	false
N6	O	HOH- 508	2.87	147.92	H-Bond (Ligand Donor)	false
OAC	O	HOH- 511	3	179.99	H-Bond (Protein Donor)	false
NAA	O	HOH- 514	3.26	126.53	H-Bond (Ligand Donor)	false