scPDB - 4o67 entry

Protein Data Bank Entry:

PDB ID : 4o67

Resolution :2.440 Å

Experimental Method : X-ray

Deposition Date : 2013-12-20

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_HUMAN
AC:	Q8N884
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:	55.453
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.418	2018.250

% Hydrophobic	% Polar
41.14	58.86
According to VolSite

Ligand :

HET Code:	1SY
Formula:	C20H22N10O13P2
Molecular weight:	672.395 g/mol
DrugBank ID:	-
Buried Surface Area:	55.55 %
Polar Surface area:	350.63 Å2

Number of
H-Bond Acceptors:	21
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
9.60178	41.3002	132.059

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
N41	OD1	ASP- 227	2.95	157.88	H-Bond (Ligand Donor)	false
C32	CD	LYS- 301	4.5	0	Hydrophobic	false
C22	CD	ARG- 302	4.08	0	Hydrophobic	false
C24	CB	SER- 305	3.9	0	Hydrophobic	false
C32	CB	SER- 305	3.81	0	Hydrophobic	false
N41	OD2	ASP- 319	2.7	152.88	H-Bond (Ligand Donor)	false
O30	NZ	LYS- 362	2.8	170.4	H-Bond (Protein Donor)	false
N35	NH2	ARG- 376	2.73	132.77	H-Bond (Protein Donor)	false
O43	NH2	ARG- 376	2.58	147.28	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 376	3.63	11.58	Pi/Cation	false
O19	OG	SER- 434	2.88	173.64	H-Bond (Ligand Donor)	false
C1'	CD2	TYR- 436	3.77	0	Hydrophobic	false
DuAr	DuAr	TYR- 436	3.67	0	Aromatic Face/Face	false
C1'	CD2	LEU- 490	4.16	0	Hydrophobic	false