scPDB - 4k97 entry

Protein Data Bank Entry:

PDB ID : 4k97

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2013-04-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclic GMP-AMP synthase
ID:	CGAS_MOUSE
AC:	Q8C6L5
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.116
Number of residues:	36
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.036	891.000

% Hydrophobic	% Polar
34.85	65.15
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	46.83 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
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
22.0755	209.708	174.167

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
O1B	N	SER- 199	2.95	172.66	H-Bond (Protein Donor)	false
O3B	OG	SER- 199	3.11	143.55	H-Bond (Protein Donor)	false
C5'	CB	ASP- 213	4.28	0	Hydrophobic	false
DuAr	CZ	ARG- 364	3.94	24.05	Pi/Cation	false
O2'	OG	SER- 368	3.22	156.73	H-Bond (Protein Donor)	false
O2'	OE2	GLU- 371	2.63	137.58	H-Bond (Ligand Donor)	false
O1G	NZ	LYS- 402	2.92	159.98	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 402	2.92	0	Ionic (Protein Cationic)	false
O3G	OG	SER- 420	2.69	137.88	H-Bond (Protein Donor)	false
O3B	OG	SER- 420	3.1	142.95	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 421	3.67	0	Aromatic Face/Face	false
C2'	CD1	TYR- 421	3.65	0	Hydrophobic	false
O3'	NZ	LYS- 424	3.02	139.55	H-Bond (Protein Donor)	false
O1A	MG	MG- 602	2.43	0	Metal Acceptor	false
O2G	MG	MG- 603	2.12	0	Metal Acceptor	false
O1B	MG	MG- 603	2.11	0	Metal Acceptor	false
O1A	MG	MG- 603	2.37	0	Metal Acceptor	false
O1G	O	HOH- 742	2.79	179.95	H-Bond (Protein Donor)	false