scPDB - 4qxq entry

Protein Data Bank Entry:

PDB ID : 4qxq

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2014-07-21

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	53 %
B	47 %

Ligand binding site composition:

B-Factor:	42.098
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.993	685.125

% Hydrophobic	% Polar
42.36	57.64
According to VolSite

Ligand :

HET Code:	1YE
Formula:	C17H13O4
Molecular weight:	281.283 g/mol
DrugBank ID:	DB06235
Buried Surface Area:	70.07 %
Polar Surface area:	66.43 Å2

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

Mass center Coordinates

X	Y	Z
165.809	50.5755	4.30233

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
CAI	CB	ALA- 162	4.22	0	Hydrophobic	false
CAF	CB	ALA- 162	3.73	0	Hydrophobic	false
CAF	CB	TYR- 163	4.32	0	Hydrophobic	false
CAJ	CG2	ILE- 165	4.33	0	Hydrophobic	false
CAK	CB	TYR- 167	4.28	0	Hydrophobic	false
CAA	CD1	LEU- 170	3.98	0	Hydrophobic	false
CAA	CG2	ILE- 235	3.73	0	Hydrophobic	false
CAB	CG2	ILE- 235	4.04	0	Hydrophobic	false
OAC	CZ	ARG- 238	3.69	0	Ionic (Protein Cationic)	false
CAA	CG2	THR- 263	4.44	0	Hydrophobic	false
CAB	CG2	THR- 263	4.02	0	Hydrophobic	false
CAR	CB	THR- 263	4.48	0	Hydrophobic	false
CAO	CB	THR- 263	3.57	0	Hydrophobic	false
OAL	OG1	THR- 263	3.28	128.58	H-Bond (Protein Donor)	false
OAE	OG1	THR- 263	2.69	138.07	H-Bond (Protein Donor)	false
CAI	CG	PRO- 264	3.94	0	Hydrophobic	false
CAJ	CB	ILE- 266	4.28	0	Hydrophobic	false
CAH	CG2	ILE- 266	4.08	0	Hydrophobic	false
CAA	CD1	ILE- 266	4.38	0	Hydrophobic	false
OAD	OG1	THR- 267	2.77	166.8	H-Bond (Protein Donor)	false
OAC	O	HOH- 501	2.62	175.06	H-Bond (Protein Donor)	false